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

• ChemBase编号: 626758
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1(C(=O)N)CCCC1)C
• Canonical SMILES: O=c1cc(C(=O)NC2(CCCC2)C(=O)N)n(c(=O)n1C)C
• InChI: InChI=1S/C13H18N4O4/c1-16-8(7-9(18)17(2)12(16)21)10(19)15-13(11(14)20)5-3-4-6-13/h7H,3-6H2,1-2H3,(H2,14,20)(H,15,19)
• InChIKey: WJEJULVWXSJVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.311577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1096895
• LogD (pH = 7.4): -1.1096939
• Log P: -1.1096892
• 摩尔折射率: 74.1467 cm^3
• 极化性: 27.96032 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.84
• 极化表面积: 116.19 Å^2
• 可自由旋转的化学键: 3