ICI-190,622 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

ICI-190,622

ICI-190,622
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	103586-12-5^Y
ATC kod	None
PubChem	CID 128415
Hemijski podaci
Formula	C₁₅H₁₇N₅O
Molarna masa	283,328
SMILES CC#CCCn1ncc2c(N)c(cnc12)C(=O)NCC=C
InChI InChI=1S/C15H17N5O/c1-3-5-6-8-20-14-11(10-19-20)13(16)12(9-18-14)15(21)17-7-4-2/h4,9-10H,2,6-8H2,1H3,(H2,16,18)(H,17,21)^Y Key:ZPOHUNITDKKDQD-UHFFFAOYSA-N^Y

ICI-190,622 je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 283,328 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	1,3
Rastvorljivost^[2] (logS, log(mol/L))	-4,2
Polarna površina^[3] (PSA, Å²)	85,8

^ 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. PMID 11749573. 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. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.