5,6-dimethyl-2-oxo-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 431052
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C15H19N3O2S/c1-4-5-13-18-11(8-21-13)7-16-14(19)12-6-9(2)10(3)17-15(12)20/h6,8H,4-5,7H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: PTQBYWMWSOJPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.001494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1984414
• LogD (pH = 7.4): 1.1990739
• Log P: 1.1991794
• 摩尔折射率: 83.907 cm^3
• 极化性: 31.354645 Å^3
• 极化表面积: 71.09 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: 1.26
• LOG S: -2.5
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5