ethyl 2-(dimethylamino)-6-formylpyrimidine-4-carboxylate

• ChemBase编号: 803697
• 分子式: C10H13N3O3
• 平均质量: 223.22852
• 单一同位素质量: 223.09569129
• SMILES: c1c(nc(nc1C=O)N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)nc(n1)N(C)C
• InChI: InChI=1S/C10H13N3O3/c1-4-16-9(15)8-5-7(6-14)11-10(12-8)13(2)3/h5-6H,4H2,1-3H3
• InChIKey: IQMRLZQASHTZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(dimethylamino)-6-formylpyrimidine-4-carboxylate
• IUPAC传统名: ethyl 2-(dimethylamino)-6-formylpyrimidine-4-carboxylate
• 别名: ETHYL 2-(DIMETHYLAMINO)-6-FORMYLPYRIMIDINE-4-CARBOXYLATE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7697418
• LogD (pH = 7.4): 1.769746
• Log P: 1.7697461
• 摩尔折射率: 59.6976 cm^3
• 极化性: 21.61717 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%