ethyl 2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetate

• ChemBase编号: 309746
• 分子式: C8H10N2O3
• 平均质量: 182.1766
• 单一同位素质量: 182.06914219
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C8H10N2O3/c1-2-13-7(11)3-6-4-9-5-10-8(6)12/h4-5H,2-3H2,1H3,(H,9,10,12)
• InChIKey: LBOPQWUXCIRYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetate
• IUPAC传统名: ethyl 2-(4-oxo-3H-pyrimidin-5-yl)acetate
• 别名: ethyl (6-oxo-1,6-dihydro-5-pyrimidinyl)acetate

登记号

• CAS号: 6214-46-6
• MDL号: MFCD11656636

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53531337
• LogD (pH = 7.4): -0.5392489
• Log P: -0.5352033
• 摩尔折射率: 45.0004 cm^3
• 极化性: 17.282248 Å^3
• 极化表面积: 67.76 Å^2