6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase编号: 120091
• 分子式: C10H7N3O3
• 平均质量: 217.18088
• 单一同位素质量: 217.0487411
• SMILES: c1(c(=O)[nH]c(nc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc([nH]c1=O)c1cccnc1
• InChI: InChI=1S/C10H7N3O3/c14-9-7(10(15)16)5-12-8(13-9)6-2-1-3-11-4-6/h1-5H,(H,15,16)(H,12,13,14)
• InChIKey: QDGGSJLEYZDGMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214444
• PubChem CID: 21524400

理论计算性质

• Acid pKa: 3.4897625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5192337
• LogD (pH = 7.4): -3.7220566
• Log P: -0.7908301
• 摩尔折射率: 53.9376 cm^3
• 极化性: 20.198864 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true