5-chloro-4,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 427363
• 分子式: C14H15ClN4O2
• 平均质量: 306.7475
• 单一同位素质量: 306.08835342
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C14H15ClN4O2/c1-7-4-17-10(5-16-7)6-18-13(20)11-8(2)12(15)9(3)19-14(11)21/h4-5H,6H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: ZMODXWZMCHFECN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.670904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.523202
• LogD (pH = 7.4): -0.52521694
• Log P: -0.5231608
• 摩尔折射率: 80.0239 cm^3
• 极化性: 29.980843 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: -0.53
• LOG S: -2.29
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3