N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 543864
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C16H20N4OS/c1-2-13-11-22-15(19-13)10-18-16(21)12-5-6-14(17-9-12)20-7-3-4-8-20/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,18,21)
• InChIKey: TVRRQKQEILFLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.307905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.137184
• LogD (pH = 7.4): 2.2252707
• Log P: 2.226527
• 摩尔折射率: 88.5257 cm^3
• 极化性: 32.870872 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.8
• LOG S: -5.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4