N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 393260
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCN1C(=O)CCC1=O
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCN1C(=O)CCC1=O
• InChI: InChI=1S/C13H18N4O4/c1-7-11(8(2)16-13(21)15-7)12(20)14-5-6-17-9(18)3-4-10(17)19/h7H,3-6H2,1-2H3,(H,14,20)(H2,15,16,21)
• InChIKey: HJANOOWZZSLWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.705917
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3879857
• LogD (pH = 7.4): -2.3879871
• Log P: -2.3879852
• 摩尔折射率: 73.9802 cm^3
• 极化性: 27.96032 Å^3
• 极化表面积: 107.61 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: 3
• Log P: -1.19
• LOG S: -1.64
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4