1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 228870
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1(c2c(c(cc(n2)c2cnccc2)C(=O)O)c(n1)C)c1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1nc(c2c1nc(cc2C(=O)O)c1cccnc1)C
• InChI: InChI=1S/C19H16N6O2/c1-10-7-11(2)22-19(21-10)25-17-16(12(3)24-25)14(18(26)27)8-15(23-17)13-5-4-6-20-9-13/h4-9H,1-3H3,(H,26,27)
• InChIKey: TZIUJZCGFOELOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-(pyridin-3-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 1-(4,6-Dimethyl-pyrimidin-2-yl)-3-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD06660566
• PubChem SID: 164284780
• PubChem CID: 5009985

理论计算性质

• Acid pKa: 3.4309328
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.028740076
• LogD (pH = 7.4): -1.4789346
• Log P: 0.96536475
• 摩尔折射率: 98.7914 cm^3
• 极化性: 38.58266 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%