N4-(1-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 550320
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC(c1ccccc1)C
• Canonical SMILES: Nc1nc(NC(c2ccccc2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C13H14N6/c1-8(9-5-3-2-4-6-9)16-11-10-7-15-19-12(10)18-13(14)17-11/h2-8H,1H3,(H4,14,15,16,17,18,19)
• InChIKey: NCFUEPJWQPHJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-(1-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(1-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7036786
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.81453186
• LogD (pH = 7.4): 1.1903031
• Log P: 1.7984033
• Molar Refractivity: 76.8751 cm^3
• Polarizability: 27.736225 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.57
• LOG S: -3.25
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3