1-(2-hydroxyethyl)-5-(2-phenylethyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 118583
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c12c(ncn(c1=O)CCc1ccccc1)n(nc2)CCO
• Canonical SMILES: OCCn1ncc2c1ncn(c2=O)CCc1ccccc1
• InChI: InChI=1S/C15H16N4O2/c20-9-8-19-14-13(10-17-19)15(21)18(11-16-14)7-6-12-4-2-1-3-5-12/h1-5,10-11,20H,6-9H2
• InChIKey: ZPCDNFNUEAYTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-(2-phenylethyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-hydroxyethyl)-5-(2-phenylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD08030337
• PubChem SID: 162103156
• PubChem CID: 7599751

CALCULATED PROPERTIES

• Acid pKa: 15.37576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78859997
• LogD (pH = 7.4): 0.7886012
• Log P: 0.7886012
• Molar Refractivity: 91.6127 cm^3
• Polarizability: 29.320715 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.29053

Product Information

• Purity: 95+%