N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 378710
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12n(c(cc(c2)C)C)cc(n1)CNC(=O)c1n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1cn2c(n1)cc(cc2C)C
• InChI: InChI=1S/C21H22N4O2/c1-13-7-14(2)25-12-16(23-20(25)8-13)11-22-21(26)19-10-15-9-17(27-4)5-6-18(15)24(19)3/h5-10,12H,11H2,1-4H3,(H,22,26)
• InChIKey: OEMLDHWARPCMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.796287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8508985
• LogD (pH = 7.4): 2.420816
• Log P: 2.4375615
• 摩尔折射率: 106.5167 cm^3
• 极化性: 40.56916 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.4
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4