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

• ChemBase编号: 601956
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(C1CC1)c1nccc(c1)C)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-6-7-18-12(8-10)15(11-4-5-11)19-16(23)13-9-14(22)21(3)17(24)20(13)2/h6-9,11,15H,4-5H2,1-3H3,(H,19,23)
• InChIKey: FXZZTUWRJDYHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.323837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6547884
• LogD (pH = 7.4): 0.72959864
• Log P: 0.73064864
• 摩尔折射率: 88.4489 cm^3
• 极化性: 33.41904 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: 0.85
• LOG S: -1.02
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4