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

• ChemBase编号: 228869
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1(c2c(c(cc(n2)c2ccc(cc2)OC)C(=O)O)c(n1)C)c1nc(cc(n1)C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)n(nc2C)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H19N5O3/c1-11-9-12(2)23-21(22-11)26-19-18(13(3)25-26)16(20(27)28)10-17(24-19)14-5-7-15(29-4)8-6-14/h5-10H,1-4H3,(H,27,28)
• InChIKey: XXDFTFQXFRYHKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660565
• PubChem SID: 164284779
• PubChem CID: 5009984

理论计算性质

• Acid pKa: 3.508509
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9248337
• LogD (pH = 7.4): -0.4632751
• Log P: 2.9101052
• 摩尔折射率: 107.4115 cm^3
• 极化性: 41.991207 Å^3
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%