5-amino-2-(2-methoxyphenyl)-1-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 791189
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: c1(n(c2c(C(=O)NCc3nc4n(c3)ccc(c4)C)cc(cc2n1)N)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(cc(c2)N)C(=O)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C25H24N6O2/c1-15-8-9-31-14-17(28-22(31)10-15)13-27-25(32)19-11-16(26)12-20-23(19)30(2)24(29-20)18-6-4-5-7-21(18)33-3/h4-12,14H,13,26H2,1-3H3,(H,27,32)
• InChIKey: GZXCCGKTWVSAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-2-(2-methoxyphenyl)-1-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-amino-2-(2-methoxyphenyl)-3-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-amino-2-(2-methoxyphenyl)-1-methyl-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8898071
• LogD (pH = 7.4): 2.6817455
• Log P: 2.7013395
• 摩尔折射率: 139.1155 cm^3
• 极化性: 49.326977 Å^3
• 极化表面积: 99.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.37
• 极化表面积: 99.47 Å^2
• 可自由旋转的化学键: 4