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

• ChemBase编号: 588225
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c1(n(c2c(n1)cc(C(=O)NC(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C17H17ClN4O/c1-10(2)20-17(23)11-8-14-16(19-9-11)22(3)15(21-14)12-6-4-5-7-13(12)18/h4-10H,1-3H3,(H,20,23)
• InChIKey: ABJWVAXCZAWKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.52256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1094263
• LogD (pH = 7.4): 3.1094832
• Log P: 3.109484
• 摩尔折射率: 100.7098 cm^3
• 极化性: 35.355007 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3