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

• ChemBase编号: 766285
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H20N4O4/c1-16-10(9-12(20)17(2)14(16)22)13(21)15-6-4-8-18-7-3-5-11(18)19/h9H,3-8H2,1-2H3,(H,15,21)
• InChIKey: HFVMUUGGPJJPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.10113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8310777
• LogD (pH = 7.4): -1.8310773
• Log P: -1.8310773
• 摩尔折射率: 79.8379 cm^3
• 极化性: 29.782515 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.01
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 5