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

• ChemBase编号: 401686
• 分子式: C29H30N6O2
• 平均质量: 494.5875
• 单一同位素质量: 494.24302423
• SMILES: n1(c2c(C(=O)N(Cc3n4c(nc3)cccc4)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cnc2n1cccc2)C)Cc1ccccc1)C)C
• InChI: InChI=1S/C29H30N6O2/c1-19(2)28(36)32-22-14-24(29(37)33(4)18-23-16-30-26-12-8-9-13-34(23)26)27-25(15-22)31-20(3)35(27)17-21-10-6-5-7-11-21/h5-16,19H,17-18H2,1-4H3,(H,32,36)
• InChIKey: MKNUTBBEERQTIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.687902
• LogD (pH = 7.4): 3.5115702
• Log P: 3.5407207
• 摩尔折射率: 146.2232 cm^3
• 极化性: 55.399944 Å^3
• 极化表面积: 84.53 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: 6
• 质子供体: 1
• Log P: 4.14
• LOG S: -7.12
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 6