N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 723391
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1cnc2n1cccc2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H14N6O/c24-17(14-11-20-15-5-1-2-8-23(14)15)21-10-13-4-3-6-19-16(13)22-9-7-18-12-22/h1-9,11-12H,10H2,(H,21,24)
• InChIKey: ALNKGTSPMFPUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.124562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08301085
• LogD (pH = 7.4): 0.593227
• Log P: 0.6182896
• 摩尔折射率: 100.5066 cm^3
• 极化性: 33.08578 Å^3
• 极化表面积: 77.11 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: 0.77
• LOG S: -2.18
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4