N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 661362
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N5O/c1-10-18-12-6-4-5-11(15(12)19-10)16(22)20-14-9-17-13-7-2-3-8-21(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,22)
• InChIKey: PKBGFBLHQFSOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• 别名: 2-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.204713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64857996
• LogD (pH = 7.4): 1.4326922
• Log P: 1.4635869
• 摩尔折射率: 83.9845 cm^3
• 极化性: 32.315918 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.35
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2