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

• ChemBase ID: 466369
• Molecular Formular: C8H9F3N6
• Molecular Mass: 246.1924696
• Monoisotopic Mass: 246.08407898
• SMILES: n1c2c(c(nc1N)NCCC(F)(F)F)cn[nH]2
• Canonical SMILES: Nc1nc(NCCC(F)(F)F)c2c(n1)[nH]nc2
• InChI: InChI=1S/C8H9F3N6/c9-8(10,11)1-2-13-5-4-3-14-17-6(4)16-7(12)15-5/h3H,1-2H2,(H4,12,13,14,15,16,17)
• InChIKey: KVEAAFHHIRHYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.954915
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.78802884
• LogD (pH = 7.4): 0.7797356
• Log P: 0.79275584
• Molar Refractivity: 57.7456 cm^3
• Polarizability: 19.512924 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.28
• LOG S: -2.09
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4