1-methyl-N-(3-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 222377
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: c12c(n(nc1)C)ncnc2NCCCc1ccccc1
• Canonical SMILES: Cn1ncc2c1ncnc2NCCCc1ccccc1
• InChI: InChI=1S/C15H17N5/c1-20-15-13(10-19-20)14(17-11-18-15)16-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,16,17,18)
• InChIKey: UPMMGTRRIIAQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278287
• PubChem CID: 22590089

CALCULATED PROPERTIES

• Acid pKa: 19.285416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3501406
• LogD (pH = 7.4): 2.3321915
• Log P: 2.388874
• Molar Refractivity: 92.3819 cm^3
• Polarizability: 30.137075 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds