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

• ChemBase编号: 327435
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H19N5O2/c23-8-7-21-11-19-13-9-12(4-5-14(13)21)17(24)20-16-10-18-15-3-1-2-6-22(15)16/h4-5,9-11,23H,1-3,6-8H2,(H,20,24)
• InChIKey: SQZIMQPTWJUFBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2244835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16776064
• LogD (pH = 7.4): 0.844868
• Log P: 0.8740963
• 摩尔折射率: 90.7328 cm^3
• 极化性: 34.775208 Å^3
• 极化表面积: 84.97 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: 2
• Log P: 0.61
• LOG S: -2.09
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4