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

• ChemBase编号: 742867
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2n(c(cc2CC1)C(=O)N)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c1-23-16(19(21)25)10-14-7-8-24(11-17(14)23)20(26)15-12-27-18(22-15)9-13-5-3-2-4-6-13/h2-6,10,12H,7-9,11H2,1H3,(H2,21,25)
• InChIKey: ACYKTULUWSQBQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.0318487
• LogD (pH = 7.4): 2.0318503
• Log P: 2.0318503
• 摩尔折射率: 105.3399 cm^3
• 极化性: 39.023212 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.119245
• 质子受体: 3
• 质子供体: 1