2-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 822665
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC1(CC1)CO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCC1(CNC(=O)c2cnc3c(c2)nc(n3C)c2ccccc2Cl)CC1
• InChI: InChI=1S/C19H19ClN4O2/c1-24-16(13-4-2-3-5-14(13)20)23-15-8-12(9-21-17(15)24)18(26)22-10-19(11-25)6-7-19/h2-5,8-9,25H,6-7,10-11H2,1H3,(H,22,26)
• InChIKey: FRRYIXZVKZYMMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3237505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.21385
• LogD (pH = 7.4): 2.2139072
• Log P: 2.213908
• 摩尔折射率: 109.6572 cm^3
• 极化性: 38.93763 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -4.17
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5