ethyl 6-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine-4-carboxylate

• ChemBase编号: 803687
• 分子式: C11H16N2O4S
• 平均质量: 272.32074
• 单一同位素质量: 272.083078
• SMILES: c1c(nc(nc1C(OC)OC)SC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nc(n1)SC)C(OC)OC
• InChI: InChI=1S/C11H16N2O4S/c1-5-17-9(14)7-6-8(10(15-2)16-3)13-11(12-7)18-4/h6,10H,5H2,1-4H3
• InChIKey: VAMVWVRNVOVHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine-4-carboxylate
• IUPAC传统名: ethyl 6-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine-4-carboxylate
• 别名: ETHYL 6-(DIMETHOXYMETHYL)-2-(METHYLTHIO)PYRIMIDINE-4-CARBOXYLATE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2145092
• LogD (pH = 7.4): 2.2145092
• Log P: 2.2145092
• 摩尔折射率: 68.8236 cm^3
• 极化性: 26.710772 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%