1,7-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 576345
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1nc2n(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C20H20N4O/c1-13-7-8-18-22-16(12-24(18)11-13)10-21-20(25)17-9-15-6-4-5-14(2)19(15)23(17)3/h4-9,11-12H,10H2,1-3H3,(H,21,25)
• InChIKey: IDXJTVRLOMKCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)indole-2-carboxamide
• 别名: 1,7-dimethyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.909935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1711068
• LogD (pH = 7.4): 2.8818402
• Log P: 2.9090927
• 摩尔折射率: 99.945 cm^3
• 极化性: 38.064922 Å^3
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.25
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3