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

• ChemBase编号: 514073
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c1(C(=O)NCc2nc(cs2)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C12H13N3O2S/c1-2-9-7-18-11(15-9)6-14-12(17)8-3-4-10(16)13-5-8/h3-5,7H,2,6H2,1H3,(H,13,16)(H,14,17)
• InChIKey: CGLPBNPYZJMNKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15685901
• LogD (pH = 7.4): 0.15673651
• Log P: 0.1569876
• 摩尔折射率: 69.1298 cm^3
• 极化性: 25.85989 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.68
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4