2-(pyridin-3-yl)pyrimidine-5-carboxylic acid

• ChemBase编号: 307915
• 分子式: C10H7N3O2
• 平均质量: 201.18148
• 单一同位素质量: 201.05382648
• SMILES: c1(ncc(C(=O)O)cn1)c1cnccc1
• Canonical SMILES: OC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C10H7N3O2/c14-10(15)8-5-12-9(13-6-8)7-2-1-3-11-4-7/h1-6H,(H,14,15)
• InChIKey: MORKTPRONBOIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 2-(pyridin-3-yl)pyrimidine-5-carboxylic acid
• 别名: 2-pyridin-3-ylpyrimidine-5-carboxylic acid

登记号

• CAS号: 933988-20-6
• MDL号: MFCD09863214

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9248217
• LogD (pH = 7.4): -2.5316658
• Log P: 0.15785316
• 摩尔折射率: 63.2327 cm^3
• 极化性: 20.266956 Å^3
• 极化表面积: 75.97 Å^2