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

• ChemBase编号: 120072
• 分子式: C11H9N3O2
• 平均质量: 215.20806
• 单一同位素质量: 215.06947654
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C11H9N3O2/c1-7-9(11(15)16)6-13-10(14-7)8-3-2-4-12-5-8/h2-6H,1H3,(H,15,16)
• InChIKey: LWBPSVFSYUOCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxylic acid
• 别名: 4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxylic acid; 4-methyl-2-(3-pyridinyl)-5-pyrimidinecarboxylic acid

登记号

• CAS号: 933988-81-9
• MDL号: MFCD13188570
• PubChem SID: 162214425
• PubChem CID: 45791239

理论计算性质

• Acid pKa: 3.4039109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88419944
• LogD (pH = 7.4): -2.4098256
• Log P: 0.25333494
• 摩尔折射率: 67.8242 cm^3
• 极化性: 22.02659 Å^3
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds