2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 864629
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCCN1CCCC1=O
• InChI: InChI=1S/C13H18N4O4/c1-8-9(12(20)16-13(21)15-8)7-10(18)14-4-6-17-5-2-3-11(17)19/h2-7H2,1H3,(H,14,18)(H2,15,16,20,21)
• InChIKey: YYRDLRJINRFFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.9380045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2440813
• LogD (pH = 7.4): -2.2453077
• Log P: -2.2440655
• 摩尔折射率: 74.3164 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.12
• LOG S: -1.7
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5