4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(1H-pyrrol-1-yl)thiophene-3-carboxamide

• ChemBase编号: 742347
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(c(c(s1)C)C)C(=O)NCC1CN(CC1)C)n1cccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1c(sc(c1C)C)n1cccc1
• InChI: InChI=1S/C17H23N3OS/c1-12-13(2)22-17(20-7-4-5-8-20)15(12)16(21)18-10-14-6-9-19(3)11-14/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,18,21)
• InChIKey: OWSOQKSJTUQJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(1H-pyrrol-1-yl)thiophene-3-carboxamide
• IUPAC传统名: 4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(pyrrol-1-yl)thiophene-3-carboxamide
• 别名: 4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(1H-pyrrol-1-yl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.022968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0029325369
• LogD (pH = 7.4): 1.5893515
• Log P: 3.1991959
• 摩尔折射率: 101.718 cm^3
• 极化性: 34.501877 Å^3
• 极化表面积: 37.27 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: 1
• Log P: 2.84
• LOG S: -3.94
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4