6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase编号: 124283
• 分子式: C11H8N2O3
• 平均质量: 216.19282
• 单一同位素质量: 216.05349213
• SMILES: c1(c(=O)[nH]c(nc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-10-8(11(15)16)6-12-9(13-10)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,12,13,14)
• InChIKey: HADBIMYTRIMUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC传统名: 4-oxo-2-phenyl-3H-pyrimidine-5-carboxylic acid
• 别名: 6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162218636
• PubChem CID: 817776

理论计算性质

• Acid pKa: 3.6734326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8921627
• LogD (pH = 7.4): -2.3837035
• Log P: 0.9323336
• 摩尔折射率: 56.0945 cm^3
• 极化性: 21.045727 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true