5,6-dimethyl-2-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 321975
• 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(c(c1)C)C)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cc(C)c([nH]c1=O)C)Cc1cscc1
• InChI: InChI=1S/C15H18N2O2S/c1-9-6-13(15(19)17-11(9)3)14(18)16-10(2)7-12-4-5-20-8-12/h4-6,8,10H,7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: NROTXJZRWHDWII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003502
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6764224
• LogD (pH = 7.4): 1.6763278
• Log P: 1.6764237
• 摩尔折射率: 81.8318 cm^3
• 极化性: 30.45164 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: 1.51
• LOG S: -2.61
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4