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

• ChemBase编号: 861859
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,27)10-8-14-4-6-15(7-5-14)20(26)24-11-9-16-12-17(19(22)25)23(3)18(16)13-24/h4-7,12,27H,8-11,13H2,1-3H3,(H2,22,25)
• InChIKey: UVNBQZIZCIBOLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.692834
• LogD (pH = 7.4): 1.6928344
• Log P: 1.6928344
• 摩尔折射率: 106.5698 cm^3
• 极化性: 39.607628 Å^3
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.67
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 5