ethyl 1,6-dimethyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 43772
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C1(=C(N(C(=O)NC1c1cc(ccc1)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1cccc(c1)C)C
• InChI: InChI=1S/C16H20N2O3/c1-5-21-15(19)13-11(3)18(4)16(20)17-14(13)12-8-6-7-10(2)9-12/h6-9,14H,5H2,1-4H3,(H,17,20)
• InChIKey: CWCBSDKXXPBVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1,6-dimethyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 1,6-dimethyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyrimidine-5-carboxylate
• 别名: Ethyl 1,6-dimethyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

登记号

• MDL号: MFCD12025937
• PubChem SID: 162048535
• PubChem CID: 45588346

理论计算性质

• Acid pKa: 13.532141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9773998
• LogD (pH = 7.4): 1.9773995
• Log P: 1.9773998
• 摩尔折射率: 81.3718 cm^3
• 极化性: 30.808249 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 126 - 129 °C; 126-129°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%