2-oxo-6-phenyl-1,2-dihydropyrimidine-4-carboxylic acid

• ChemBase编号: 122615
• 分子式: C11H8N2O3
• 平均质量: 216.19282
• 单一同位素质量: 216.05349213
• SMILES: n1c(=O)[nH]c(cc1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc([nH]c(=O)n1)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-10(15)9-6-8(12-11(16)13-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,12,13,16)
• InChIKey: PDNUZJHKUILWDY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216968
• PubChem CID: 17571597

理论计算性质

• Acid pKa: 2.9781876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6152768
• LogD (pH = 7.4): -2.612381
• Log P: 0.86716735
• 摩尔折射率: 57.0333 cm^3
• 极化性: 21.124313 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

详细说明

InterBioScreen - BB_SC-4866

Tautomers