N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 368422
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C16H20N4O2/c1-9(2)15-17-8-13(12(5)18-15)16(22)19-20-11(4)6-10(3)7-14(20)21/h6-9H,1-5H3,(H,19,22)
• InChIKey: HVMMLQLTZRZXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2855215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8478202
• LogD (pH = 7.4): 1.8479159
• Log P: 1.8479223
• 摩尔折射率: 86.7644 cm^3
• 极化性: 31.49113 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.45
• LOG S: -2.63
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3