3-({1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid

• ChemBase ID: 190097
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: c12c(n(nc2)Cc2ccccc2)ncnc1Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1ncnc2c1cnn2Cc1ccccc1
• InChI: InChI=1S/C19H15N5O2/c25-19(26)14-7-4-8-15(9-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23)
• InChIKey: OWBZZYXFZFZKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid
• IUPAC Traditional name: 3-({1-benzylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid

Database IDs

• PubChem SID: 164246007
• PubChem CID: 905007

CALCULATED PROPERTIES

• Acid pKa: 4.688064
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.105318
• LogD (pH = 7.4): 0.687656
• Log P: 2.1442225
• Molar Refractivity: 108.5745 cm^3
• Polarizability: 36.6007 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds