N-(furan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 222335
• Molecular Formular: C10H9N5O
• Molecular Mass: 215.21136
• Monoisotopic Mass: 215.08070993
• SMILES: c12c(ncnc1NCc1occc1)[nH]nc2
• Canonical SMILES: c1coc(c1)CNc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-5-14-15-10(8)13-6-12-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
• InChIKey: KWGOKOFSPBXMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 164278245
• PubChem CID: 219840

CALCULATED PROPERTIES

• Acid pKa: 9.365819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4861468
• LogD (pH = 7.4): 0.26367965
• Log P: 0.5922148
• Molar Refractivity: 60.2008 cm^3
• Polarizability: 21.649256 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds