2-benzyl-5-formamido-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 847606
• 分子式: C26H24N6O2
• 平均质量: 452.50776
• 单一同位素质量: 452.19607404
• SMILES: c1(c2n(c(nc2cc(c1)NC=O)Cc1ccccc1)C)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: O=CNc1cc2nc(n(c2c(c1)C(=O)N(Cc1cnc2n1cccc2)C)C)Cc1ccccc1
• InChI: InChI=1S/C26H24N6O2/c1-30(16-20-15-27-23-10-6-7-11-32(20)23)26(34)21-13-19(28-17-33)14-22-25(21)31(2)24(29-22)12-18-8-4-3-5-9-18/h3-11,13-15,17H,12,16H2,1-2H3,(H,28,33)
• InChIKey: RGPPLBXWVJNPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-5-formamido-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-6-formamido-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,3-dimethyl-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-5-(formylamino)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,1-dimethyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.345854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.613209
• LogD (pH = 7.4): 2.3312407
• Log P: 2.3583665
• 摩尔折射率: 132.6406 cm^3
• 极化性: 49.86831 Å^3
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.6
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 6