ethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 39808
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: C1(=C(NC(=O)NC1c1c(ccc(c1)OC)OC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1OC
• InChI: InChI=1S/C16H20N2O5/c1-5-23-15(19)13-9(2)17-16(20)18-14(13)11-8-10(21-3)6-7-12(11)22-4/h6-8,14H,5H2,1-4H3,(H2,17,18,20)
• InChIKey: WNNAWNQQPWXIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• 别名: Ethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

登记号

• MDL号: MFCD00397696
• PubChem SID: 161003115
• PubChem CID: 2763320

理论计算性质

• Acid pKa: 12.56391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9249598
• LogD (pH = 7.4): 0.92495716
• Log P: 0.92495984
• 摩尔折射率: 84.3603 cm^3
• 极化性: 32.288025 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 218 - 219 °C; 218-219°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%