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

• ChemBase ID: 235763
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.5160046
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.032367736
• LogD (pH = 7.4): -1.425291
• Log P: 1.9458673
• Molar Refractivity: 88.1748 cm^3
• Polarizability: 33.269093 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.45

Product Information

• Purity: 95%