1-benzyl-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 309392
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c1(=O)n(c(cc(=O)[nH]1)C)Cc1ccccc1
• Canonical SMILES: O=c1cc(C)n(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-9-7-11(15)13-12(16)14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,15,16)
• InChIKey: LXRVJHIISSYWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-benzyl-6-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-benzyl-6-methyl-2,4(1H,3H)-pyrimidinedione

登记号

• CAS号: 33443-58-2
• MDL号: MFCD00452852

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2949246
• LogD (pH = 7.4): 1.2944367
• Log P: 1.2949309
• 摩尔折射率: 61.2977 cm^3
• 极化性: 22.825127 Å^3
• 极化表面积: 49.41 Å^2