2,4-diethyl 6-(aminomethyl)pyrimidine-2,4-dicarboxylate

• ChemBase编号: 803703
• 分子式: C11H15N3O4
• 平均质量: 253.2545
• 单一同位素质量: 253.10625598
• SMILES: c1c(nc(nc1CN)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(CN)nc(n1)C(=O)OCC
• InChI: InChI=1S/C11H15N3O4/c1-3-17-10(15)8-5-7(6-12)13-9(14-8)11(16)18-4-2/h5H,3-4,6,12H2,1-2H3
• InChIKey: ANHHCCGZEPXICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diethyl 6-(aminomethyl)pyrimidine-2,4-dicarboxylate
• IUPAC传统名: 2,4-diethyl 6-(aminomethyl)pyrimidine-2,4-dicarboxylate
• 别名: DIETHYL 6-(AMINOMETHYL)PYRIMIDINE-2,4-DICARBOXYLATE

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1291423
• LogD (pH = 7.4): -0.4039697
• Log P: 0.42996252
• 摩尔折射率: 63.5102 cm^3
• 极化性: 24.546255 Å^3
• 极化表面积: 104.4 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%