1,3-dimethyl-2,6-dioxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 691924
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1ccc(N2C(=O)CCC2)cc1)C
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H20N4O4/c1-20-14(10-16(24)21(2)18(20)26)17(25)19-11-12-5-7-13(8-6-12)22-9-3-4-15(22)23/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,25)
• InChIKey: PUGACZKJSMPQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.811362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31032652
• LogD (pH = 7.4): -0.31032643
• Log P: -0.3103264
• 摩尔折射率: 95.2737 cm^3
• 极化性: 35.614723 Å^3
• 极化表面积: 90.03 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: 0.34
• LOG S: -3.4
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 4