N4-[(2,4-difluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 682235
• Molecular Formular: C12H10F2N6
• Molecular Mass: 276.2448064
• Monoisotopic Mass: 276.09350079
• SMILES: n1c2c(c(nc1N)NCc1c(cc(cc1)F)F)cn[nH]2
• Canonical SMILES: Fc1ccc(c(c1)F)CNc1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C12H10F2N6/c13-7-2-1-6(9(14)3-7)4-16-10-8-5-17-20-11(8)19-12(15)18-10/h1-3,5H,4H2,(H4,15,16,17,18,19,20)
• InChIKey: GZOZWSZDPWUCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,4-difluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(2,4-difluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(2,4-difluorobenzyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951743
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6628784
• LogD (pH = 7.4): 1.6541516
• Log P: 1.6672322
• Molar Refractivity: 72.8891 cm^3
• Polarizability: 25.33955 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: 2.55
• LOG S: -3.39
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3