ethyl 6-(dimethoxymethyl)-2-(propan-2-yl)pyrimidine-4-carboxylate

• ChemBase编号: 803684
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1c(nc(nc1C(OC)OC)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nc(n1)C(C)C)C(OC)OC
• InChI: InChI=1S/C13H20N2O4/c1-6-19-12(16)9-7-10(13(17-4)18-5)15-11(14-9)8(2)3/h7-8,13H,6H2,1-5H3
• InChIKey: NJAHJHPJLVNKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(dimethoxymethyl)-2-(propan-2-yl)pyrimidine-4-carboxylate
• IUPAC传统名: ethyl 6-(dimethoxymethyl)-2-isopropylpyrimidine-4-carboxylate
• 别名: ETHYL 6-(DIMETHOXYMETHYL)-2-ISOPROPYLPYRIMIDINE-4-CARBOXYLATE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3709583
• LogD (pH = 7.4): 2.3709586
• Log P: 2.3709586
• 摩尔折射率: 69.9445 cm^3
• 极化性: 27.214172 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%