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

• ChemBase编号: 589960
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H17N3O2S/c1-9-10(2)20-12(16-9)6-7-15-14(19)11-4-5-13(18)17(3)8-11/h4-5,8H,6-7H2,1-3H3,(H,15,19)
• InChIKey: BYFPHPKAEBQJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.214585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56183136
• LogD (pH = 7.4): 0.5629866
• Log P: 0.56300133
• 摩尔折射率: 79.1553 cm^3
• 极化性: 29.443922 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.51
• LOG S: -1.76
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4