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

• ChemBase编号: 390965
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c[nH]c(=O)cc1
• Canonical SMILES: CN(C(=O)c1ccc(=O)[nH]c1)CCc1scnc1C
• InChI: InChI=1S/C13H15N3O2S/c1-9-11(19-8-15-9)5-6-16(2)13(18)10-3-4-12(17)14-7-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)
• InChIKey: FMFUVWAEJFSSNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.027730381
• LogD (pH = 7.4): 0.027807917
• Log P: 0.028061982
• 摩尔折射率: 74.7221 cm^3
• 极化性: 27.68926 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: -0.8
• LOG S: -1.85
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4