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

• ChemBase编号: 570286
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H16N4O2/c1-8-4-12(14(20)18-10(8)3)13(19)17-7-11-6-15-9(2)5-16-11/h4-6H,7H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: NBHVJCWDNLAHPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.000196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0317737
• LogD (pH = 7.4): -1.031854
• Log P: -1.0317572
• 摩尔折射率: 75.3077 cm^3
• 极化性: 28.0995 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -1.88
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3