5-amino-1-benzyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 240018
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: c12c(ncn(c1=O)N)n(nc2)Cc1ccccc1
• Canonical SMILES: Nn1cnc2c(c1=O)cnn2Cc1ccccc1
• InChI: InChI=1S/C12H11N5O/c13-16-8-14-11-10(12(16)18)6-15-17(11)7-9-4-2-1-3-5-9/h1-6,8H,7,13H2
• InChIKey: ULBFUZGRMIWUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-amino-1-benzylpyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-amino-1-benzyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01408842
• PubChem SID: 164295928
• PubChem CID: 46741297

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6694822
• LogD (pH = 7.4): 0.66988516
• Log P: 0.6698903
• Molar Refractivity: 80.1528 cm^3
• Polarizability: 24.598368 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%