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

• ChemBase ID: 222721
• Molecular Formular: C14H15N5
• Molecular Mass: 253.3024
• Monoisotopic Mass: 253.13274551
• SMILES: c12c(ncnc1NCCCc1ccccc1)[nH]nc2
• Canonical SMILES: c1ccc(cc1)CCCNc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C14H15N5/c1-2-5-11(6-3-1)7-4-8-15-13-12-9-18-19-14(12)17-10-16-13/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18,19)
• InChIKey: NTYGLRWIOAZBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278631
• PubChem CID: 39378430

CALCULATED PROPERTIES

• Acid pKa: 6.1913714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1374433
• LogD (pH = 7.4): 1.8272762
• Log P: 2.265198
• Molar Refractivity: 77.1659 cm^3
• Polarizability: 28.374569 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds