1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 89358
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: N1(C(=O)C(c2ccccc2)C(=O)N(C1=O)C)C
• Canonical SMILES: CN1C(=O)C(c2ccccc2)C(=O)N(C1=O)C
• InChI: InChI=1S/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3
• InChIKey: UGFMJBRXTRUGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• 别名: (5-Phenyl-1,3-dimethyl)barbituric acid; 1,3-Dimethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione

登记号

• CAS号: 7391-66-4
• MDL号: MFCD00100797
• PubChem SID: 162076238
• PubChem CID: 81873

理论计算性质

• Acid pKa: 5.1639595
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3529218
• LogD (pH = 7.4): -1.3405807
• Log P: 0.8530993
• 摩尔折射率: 60.4377 cm^3
• 极化性: 23.175705 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true