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

• ChemBase编号: 524084
• 分子式: C27H26N6O3
• 平均质量: 482.53374
• 单一同位素质量: 482.20663872
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(Cc1n3c(nc1)cccc3)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C27H26N6O3/c1-31(16-20-15-28-23-11-7-8-12-33(20)23)27(35)19-13-21(29-24(34)17-36-3)25-22(14-19)30-26(32(25)2)18-9-5-4-6-10-18/h4-15H,16-17H2,1-3H3,(H,29,34)
• InChIKey: JJHSHINTJYUMAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6373048
• LogD (pH = 7.4): 2.274371
• Log P: 2.3003094
• 摩尔折射率: 149.5235 cm^3
• 极化性: 53.152786 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: 3.02
• LOG S: -5.99
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6