5-acetyl-6-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 159369
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: C1(C(=C(NC(=O)N1)C)C(=O)C)c1ccccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccccc1)C(=O)C)C
• InChI: InChI=1S/C13H14N2O2/c1-8-11(9(2)16)12(15-13(17)14-8)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H2,14,15,17)
• InChIKey: HDBCLYQJIRLJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-acetyl-4-methyl-6-phenyl-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 5-Acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyrimidine; 5-Acetyl-6-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one; 5-Acetyl-3,4-dihydro-6-methyl-4-phenyl-2(1H)-pyrimidinone; 5-Acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one

登记号

• CAS号: 25652-50-0
• PubChem SID: 162253504
• PubChem CID: 592640

理论计算性质

• Acid pKa: 12.747225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8338925
• LogD (pH = 7.4): 0.8338908
• Log P: 0.8338925
• 摩尔折射率: 65.4673 cm^3
• 极化性: 24.66294 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

参考文献

• Tu, S., et al.: Tetrhedron Letters, 44, 6153 (2003)
• Wang, M., et al.: Prep. Biochem. Biotechnol., 38, 105 (2003)