2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-7-(2-methoxybenzamido)-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 469741
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: n1c(n(c2c1cc(C(=O)N(Cc1n3c(nc1)cccc3)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C28H28N6O3/c1-5-24-30-21-14-18(28(36)32(2)17-19-16-29-25-12-8-9-13-34(19)25)15-22(26(21)33(24)3)31-27(35)20-10-6-7-11-23(20)37-4/h6-16H,5,17H2,1-4H3,(H,31,35)
• InChIKey: CLWYTSSCUGOQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-7-(2-methoxybenzamido)-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-7-(2-methoxybenzamido)-N,1-dimethyl-1,3-benzodiazole-5-carboxamide
• 别名: 2-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-7-[(2-methoxybenzoyl)amino]-N,1-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.422648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1235845
• LogD (pH = 7.4): 2.9407518
• Log P: 2.9697645
• 摩尔折射率: 144.1698 cm^3
• 极化性: 54.204185 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.48
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5