6-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 345117
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(cc2c1CN(Cc1nc3c(c(c1)O)cc(cc3C)C)CC2)C(=O)N)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C21H24N4O2/c1-12-6-13(2)20-16(7-12)19(26)9-15(23-20)10-25-5-4-14-8-17(21(22)27)24(3)18(14)11-25/h6-9H,4-5,10-11H2,1-3H3,(H2,22,27)(H,23,26)
• InChIKey: TVGILLVUTQURAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.53634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1954978
• LogD (pH = 7.4): 2.6256568
• Log P: 2.6356108
• 摩尔折射率: 106.4742 cm^3
• 极化性: 41.0542 Å^3
• 极化表面积: 84.38 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3