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

• ChemBase编号: 419205
• 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)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)CCc1scnc1C
• InChI: InChI=1S/C15H19N3O2S/c1-9-7-12(14(19)17-10(9)2)15(20)18(4)6-5-13-11(3)16-8-21-13/h7-8H,5-6H2,1-4H3,(H,17,19)
• InChIKey: WBNBHSCYBXNYLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6253559
• LogD (pH = 7.4): 0.625585
• Log P: 0.62568516
• 摩尔折射率: 84.8983 cm^3
• 极化性: 31.354132 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: 0.38
• LOG S: -1.75
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4