methyl 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoate

• ChemBase编号: 72068
• 分子式: C10H14N2O3
• 平均质量: 210.22976
• 单一同位素质量: 210.10044232
• SMILES: c1(c([nH]c(=O)nc1C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1c(C)nc(=O)[nH]c1C
• InChI: InChI=1S/C10H14N2O3/c1-6-8(4-5-9(13)15-3)7(2)12-10(14)11-6/h4-5H2,1-3H3,(H,11,12,14)
• InChIKey: NSQKIPOYMHPESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoate
• IUPAC传统名: methyl 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoate
• 别名: Methyl 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoate

登记号

• PubChem SID: 162104254
• PubChem CID: 71300017

理论计算性质

• Acid pKa: 10.623689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07880253
• LogD (pH = 7.4): -0.078159675
• Log P: -0.07791852
• 摩尔折射率: 55.368 cm^3
• 极化性: 20.933004 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT