5-(4-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 774843
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H12N2O3/c1-7-10(11(15)14-12(16)13-7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,15,16)
• InChIKey: NOEMBCWZDIMRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(4-methoxyphenyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(4-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.906454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8571814
• LogD (pH = 7.4): 0.8558627
• Log P: 0.85719824
• 摩尔折射率: 62.7037 cm^3
• 极化性: 23.588816 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.96
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 2