1,3-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 367151
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(Cc1ncccc1C)C)C
• Canonical SMILES: CC(NC(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ncccc1C
• InChI: InChI=1S/C16H20N4O3/c1-10-6-5-7-17-12(10)8-11(2)18-15(22)13-9-14(21)20(4)16(23)19(13)3/h5-7,9,11H,8H2,1-4H3,(H,18,22)
• InChIKey: VXNBPNTUVCTHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.887799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2624202
• LogD (pH = 7.4): 0.38978717
• Log P: 0.3917028
• 摩尔折射率: 85.8798 cm^3
• 极化性: 32.306522 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 0.59
• LOG S: -0.71
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4