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

• ChemBase编号: 488206
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1n3c(nc1)cccc3)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cnc2n1cccc2)C)C)C1CCC1
• InChI: InChI=1S/C25H28N6O3/c1-29(14-18-13-26-21-9-4-5-10-31(18)21)25(33)19-11-17(27-22(32)15-34-3)12-20-23(19)30(2)24(28-20)16-7-6-8-16/h4-5,9-13,16H,6-8,14-15H2,1-3H3,(H,27,32)
• InChIKey: FHSVRBNMFJYDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8494629
• LogD (pH = 7.4): 1.5953574
• Log P: 1.6229688
• 摩尔折射率: 130.8628 cm^3
• 极化性: 49.449173 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: 2.19
• LOG S: -5.55
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6