N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 503626
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1c(nccc1)SC)C)C
• Canonical SMILES: CSc1ncccc1C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H19N3OS/c1-11-12(2)21-16-7-6-13(9-15(11)16)10-20-17(22)14-5-4-8-19-18(14)23-3/h4-9,21H,10H2,1-3H3,(H,20,22)
• InChIKey: QQOAOBXORLKOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.39448
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5884995
• LogD (pH = 7.4): 3.5887783
• Log P: 3.5887823
• 摩尔折射率: 96.8386 cm^3
• 极化性: 37.347153 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.9
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3