2-methylpropyl 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate

• ChemBase编号: 191416
• 分子式: C11H16N2O4
• 平均质量: 240.25574
• 单一同位素质量: 240.111007
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C11H16N2O4/c1-6(2)5-17-9(14)4-8-7(3)12-11(16)13-10(8)15/h6H,4-5H2,1-3H3,(H2,12,13,15,16)
• InChIKey: ACVMKSTXHHXNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
• IUPAC传统名: 2-methylpropyl 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetate

登记号

• PubChem SID: 164247326
• PubChem CID: 805727

理论计算性质

• Acid pKa: 9.923502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25684014
• LogD (pH = 7.4): 0.2555721
• Log P: 0.25685632
• 摩尔折射率: 60.9252 cm^3
• 极化性: 23.30055 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds