6-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 685974
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1Cc2n(c(cc2CC1)C(=O)N)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C20H22N4O3/c1-22-15-5-4-14(27-3)8-13(15)10-17(22)20(26)24-7-6-12-9-16(19(21)25)23(2)18(12)11-24/h4-5,8-10H,6-7,11H2,1-3H3,(H2,21,25)
• InChIKey: PYAHMOYWKJNHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(5-methoxy-1-methylindole-2-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1145703
• LogD (pH = 7.4): 1.1145705
• Log P: 1.1145705
• 摩尔折射率: 103.6648 cm^3
• 极化性: 39.338306 Å^3
• 极化表面积: 82.49 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: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.24
• 极化表面积: 82.49 Å^2
• 可自由旋转的化学键: 3