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

• ChemBase编号: 235763
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c2c(c(cc(n2)C2CC2)C(=O)O)c(n1)C)c1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1nc(c2c1nc(cc2C(=O)O)C1CC1)C
• InChI: InChI=1S/C17H17N5O2/c1-8-6-9(2)19-17(18-8)22-15-14(10(3)21-22)12(16(23)24)7-13(20-15)11-4-5-11/h6-7,11H,4-5H2,1-3H3,(H,23,24)
• InChIKey: XILPSPUITUCKDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16558763
• PubChem SID: 164291673
• PubChem CID: 53498079

理论计算性质

• Acid pKa: 3.5160046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.032367736
• LogD (pH = 7.4): -1.425291
• Log P: 1.9458673
• 摩尔折射率: 88.1748 cm^3
• 极化性: 33.269093 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.45

产品相关信息

• 纯度: 95%