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Ajotiamid
Klinički podaci
Drugs.comMonografija
Identifikatori
CAS broj185106-16-5 ДаY
ATC kodnone
PubChemCID 5282338
ChemSpider4445505 ДаY
UNIID42OWK5383 ДаY
Hemijski podaci
FormulaC21H30N4O5S
Molarna masa450,552
  • COc1cc(O)c(cc1OC)\C(=N\c2nc(cs2)\C(=N\CCN(C(C)C)C(C)C)\O)\O
  • InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) ДаY
  • Key:TWHZNAUBXFZMCA-UHFFFAOYSA-N ДаY

Ajotiamid je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 450,552 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 9
Broj donora vodonika 3
Broj rotacionih veza 10
Particioni koeficijent[1] (ALogP) 3,9
Rastvorljivost[2] (logS, log(mol/L)) -4,7
Polarna površina[3] (PSA, Å2) 148,2

Reference

  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. 
  2. ^ 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. 
  3. ^ 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. 

Literatura

Spoljašnje veze

source: https://sr.wikipedia.org/wiki/Ajotiamid