5-amino-1-(3,4-dimethylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115138
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c12c(c(=O)n(cn2)N)cnn1c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1ncn(c2=O)N
• InChI: InChI=1S/C13H13N5O/c1-8-3-4-10(5-9(8)2)18-12-11(6-16-18)13(19)17(14)7-15-12/h3-7H,14H2,1-2H3
• InChIKey: OSJVEYMJBSQAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3,4-dimethylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-amino-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-amino-1-(3,4-dimethylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986387
• PubChem SID: 162100032
• PubChem CID: 33676566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6298155
• LogD (pH = 7.4): 1.6302133
• Log P: 1.6302184
• Molar Refractivity: 75.0809 cm^3
• Polarizability: 27.020775 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.62353

Product Information

• Purity: 95+%