4,6-dimethyl-2-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 548490
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1c(C)cc([nH]c1=O)C)Cc1cnccn1
• InChI: InChI=1S/C15H18N4O2/c1-9-6-10(2)18-14(20)13(9)15(21)19-11(3)7-12-8-16-4-5-17-12/h4-6,8,11H,7H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: PIXUGISXUDKVSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5095453
• LogD (pH = 7.4): -0.5096289
• Log P: -0.50953966
• 摩尔折射率: 79.8344 cm^3
• 极化性: 30.010958 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.03
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4