1,3-dimethyl-2,6-dioxo-N-(4-phenylbutan-2-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 784085
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(CCc1ccccc1)C)C
• Canonical SMILES: CC(NC(=O)c1cc(=O)n(c(=O)n1C)C)CCc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-12(9-10-13-7-5-4-6-8-13)18-16(22)14-11-15(21)20(3)17(23)19(14)2/h4-8,11-12H,9-10H2,1-3H3,(H,18,22)
• InChIKey: QFDDVYSHZZQJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-(4-phenylbutan-2-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-(4-phenylbutan-2-yl)pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-(1-methyl-3-phenylpropyl)-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.210271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5106988
• LogD (pH = 7.4): 1.510699
• Log P: 1.5106992
• 摩尔折射率: 88.1743 cm^3
• 极化性: 33.25482 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.36
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 5