2-(2-chlorophenyl)-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 655982
• 分子式: C19H16ClN5OS
• 平均质量: 397.88124
• 单一同位素质量: 397.07640884
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1nc(sc1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C19H16ClN5OS/c1-11-23-13(10-27-11)9-22-19(26)12-7-16-18(21-8-12)25(2)17(24-16)14-5-3-4-6-15(14)20/h3-8,10H,9H2,1-2H3,(H,22,26)
• InChIKey: BUXIAXNJFXMIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.194182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9228518
• LogD (pH = 7.4): 2.92389
• Log P: 2.9239035
• 摩尔折射率: 115.2819 cm^3
• 极化性: 40.815613 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.2
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4