ethyl 1,6-dimethyl-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 44099
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=C(N(C(=O)NC1c1ccc(cc1)C(C)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-6-23-17(21)15-12(4)20(5)18(22)19-16(15)14-9-7-13(8-10-14)11(2)3/h7-11,16H,6H2,1-5H3,(H,19,22)
• InChIKey: DPSPJMMXKGXNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1,6-dimethyl-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(4-isopropylphenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
• 别名: Ethyl 4-(4-isopropylphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

登记号

• MDL号: MFCD10179102
• PubChem SID: 162048862
• PubChem CID: 24429884

理论计算性质

• Acid pKa: 13.608855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7089875
• LogD (pH = 7.4): 2.7089872
• Log P: 2.7089875
• 摩尔折射率: 90.5214 cm^3
• 极化性: 34.48463 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 140 - 142 °C; 140-142°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%