6-oxo-2-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase编号: 124714
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: c1(c(=O)[nH]c(nc1)CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc([nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C13H12N2O3/c16-12-10(13(17)18)8-14-11(15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
• InChIKey: CWTDFWBSOKAKCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219067
• PubChem CID: 50875622

理论计算性质

• Acid pKa: 3.8394158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30711573
• LogD (pH = 7.4): -1.886821
• Log P: 1.3570676
• 摩尔折射率: 64.7469 cm^3
• 极化性: 24.648338 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true