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

• ChemBase ID: 649373
• Molecular Formular: C13H13FN6
• Molecular Mass: 272.2809232
• Monoisotopic Mass: 272.11857267
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(Nc1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C13H13FN6/c1-7(8-2-4-9(14)5-3-8)17-11-10-6-16-20-12(10)19-13(15)18-11/h2-7H,1H3,(H4,15,16,17,18,19,20)
• InChIKey: YSCHTYSXMTVBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(4-fluorophenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[1-(4-fluorophenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[1-(4-fluorophenyl)ethyl]-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): 0.95723397
• LogD (pH = 7.4): 1.3330051
• Log P: 1.9411052
• Molar Refractivity: 77.0915 cm^3
• Polarizability: 27.417974 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: 2.71
• LOG S: -3.5
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3