6-ethyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 367346
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(cs1)CNC(=O)c1cc(=O)[nH]c(c1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H20N4O2S/c1-2-12-7-11(8-14(21)18-12)15(22)17-9-13-10-23-16(19-13)20-5-3-4-6-20/h7-8,10H,2-6,9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: ILPGECVNGLPCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2556932
• LogD (pH = 7.4): 1.2559572
• Log P: 1.2560735
• 摩尔折射率: 91.8482 cm^3
• 极化性: 33.697742 Å^3
• 极化表面积: 74.33 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: -0.2
• LOG S: -2.76
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5