GYKI-52,466
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| Identifikacija | |
|---|---|
3D model (Jmol)
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| ECHA InfoCard | 100.162.378 |
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| Svojstva | |
| C17H15N3O2 | |
| Molarna masa | 293,320 |
Ukoliko nije drugačije napomenuto, podaci se odnose nastandardno stanjematerijala (na 25 °C [77 °F], 100 kPa). | |
| Reference infokutije | |
GYKI-52,466jeorgansko jedinjenje,koje sadrži 17atomaugljenikai imamolekulsku masuod 293,320Da.
Osobine
[уреди|уреди извор]| Osobina | Vrednost |
|---|---|
| Broj akceptora vodonika | 5 |
| Broj donora vodonika | 1 |
| Broj rotacionih veza | 1 |
| Particioni koeficijent[3](ALogP) | 2,3 |
| Rastvorljivost[4](logS,log(mol/L)) | -4,3 |
| Polarna površina[5](PSA,Å2) | 69,2 |
Reference
[уреди|уреди извор]- ^Li Q, Cheng T, Wang Y, Bryant SH (2010).„PubChem as a public resource for drug discovery.”.Drug Discov Today.15(23-24): 1052—7.PMID20970519.doi:10.1016/j.drudis.2010.10.003.
- ^Evan E. Bolton; Yanli Wang; Paul A. Thiessen; Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”.Annual Reports in Computational Chemistry.4:217—241.doi:10.1016/S1574-1400(08)00012-1.
- ^Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998).„Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”.J. Phys. Chem. A.102:3762—3772.doi:10.1021/jp980230o.
- ^Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001).„Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”.Chem Inf. Comput. Sci.41:1488—1493.PMID11749573.doi:10.1021/ci000392t.
- ^Ertl P.; Rohde B.; Selzer P. (2000).„Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”.J. Med. Chem.43:3714—3717.PMID11020286.doi:10.1021/jm000942e.
Literatura
[уреди|уреди извор]- Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001).Organic Chemistry(I изд.). Oxford University Press.ISBN978-0-19-850346-0.
- Smith, Michael B.; March, Jerry (2007).Advanced Organic Chemistry: Reactions, Mechanisms, and Structure(6th изд.). New York: Wiley-Interscience.ISBN0-471-72091-7.
- Katritzky A.R.; Pozharskii A.F. (2000).Handbook of Heterocyclic Chemistry(Second изд.). Academic Press.ISBN0080429882.
