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

• ChemBase编号: 44100
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=C(N(C(=O)NC1c1ccc(C(C)(C)C)cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-7-24-17(22)15-12(2)21(6)18(23)20-16(15)13-8-10-14(11-9-13)19(3,4)5/h8-11,16H,7H2,1-6H3,(H,20,23)
• InChIKey: JUMNDMNNZVEUNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10543515
• PubChem SID: 162048863
• PubChem CID: 24230605

理论计算性质

• Acid pKa: 13.642494
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0090346
• LogD (pH = 7.4): 3.0090344
• Log P: 3.0090346
• 摩尔折射率: 94.9965 cm^3
• 极化性: 36.32392 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: 160 - 162 °C; 160-162°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%