4H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 107403
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: NC1N=CN=C2N=NC=C12
• Canonical SMILES: NC1N=CN=C2C1=CN=N2
• InChI: InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2,4H,6H2
• InChIKey: VAOHIJMLMILFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 4H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 4-AMINOPYRAZOLE-(3,4-D-)PYRIMIDINE

Database IDs

• CAS Number: 20289-44-5
• PubChem SID: 162095073
• PubChem CID: 89308

CALCULATED PROPERTIES

• Acid pKa: 11.886116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9985403
• LogD (pH = 7.4): -1.3272033
• Log P: -1.3059131
• Molar Refractivity: 34.4709 cm^3
• Polarizability: 12.958485 Å^3
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203560

MP Biomedicals Rare Chemical collection