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

• ChemBase编号: 627461
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H18N2O2S/c1-9-8-10(2)17-15(19)13(9)14(18)16-7-6-12-5-4-11(3)20-12/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: VSJAEZLGZODGQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034925
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0381477
• LogD (pH = 7.4): 2.0380597
• Log P: 2.0381489
• 摩尔折射率: 82.3638 cm^3
• 极化性: 30.374483 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.7
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4