3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(3,5-dichlorophenyl)methyl]benzamide

• ChemBase ID: 3235
• Molecular Formular: C18H13Cl2N7O2
• Molecular Mass: 430.24752
• Monoisotopic Mass: 429.05077805
• SMILES: Nc1nc(O)c2nn(nc2n1)c1cccc(c1)C(=O)NCc1cc(Cl)cc(Cl)c1
• Canonical SMILES: Clc1cc(CNC(=O)c2cccc(c2)n2nc3c(n2)nc(nc3O)N)cc(c1)Cl
• InChI: InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)
• InChIKey: JMQTXEWNXSPEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(3,5-dichlorophenyl)methyl]benzamide
• IUPAC Traditional name: 3-{5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(3,5-dichlorophenyl)methyl]benzamide
• Synonyms: 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamide

Database IDs

• PubChem SID: 46505855; 160966677
• PubChem CID: 448407

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.293022
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.357999
• LogD (pH = 7.4): 3.357947
• Log P: 3.358
• Molar Refractivity: 122.749 cm^3
• Polarizability: 41.427437 Å^3
• Polar Surface Area: 131.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.04
• LOG S: -4.36
• Solubility (Water): 1.90e-02 g/l

DETAILS

DrugBank - DB03571

Drug information: experimental