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

• ChemBase编号: 556598
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)C2)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C22H24N4O2/c1-4-14-5-6-18-16(10-14)17(9-13(2)24-18)22(28)26-8-7-15-11-19(21(23)27)25(3)20(15)12-26/h5-6,9-11H,4,7-8,12H2,1-3H3,(H2,23,27)
• InChIKey: HLEXBUWCZHIPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(6-ethyl-2-methyl-4-quinolinyl)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: 15.119247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2719586
• LogD (pH = 7.4): 2.276756
• Log P: 2.2768176
• 摩尔折射率: 109.4959 cm^3
• 极化性: 41.834747 Å^3
• 极化表面积: 81.22 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: 2.11
• LOG S: -3.75
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3