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

• ChemBase ID: 514499
• Molecular Formular: C12H10F2N6
• Molecular Mass: 276.2448064
• Monoisotopic Mass: 276.09350079
• SMILES: n1c2c(c(nc1N)NCc1c(c(F)ccc1)F)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2cccc(c2F)F)c2c(n1)[nH]nc2
• InChI: InChI=1S/C12H10F2N6/c13-8-3-1-2-6(9(8)14)4-16-10-7-5-17-20-11(7)19-12(15)18-10/h1-3,5H,4H2,(H4,15,16,17,18,19,20)
• InChIKey: PDKDKMNFDVRCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,3-difluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(2,3-difluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(2,3-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): 1.6628786
• LogD (pH = 7.4): 1.6541516
• Log P: 1.6672322
• Molar Refractivity: 72.8891 cm^3
• Polarizability: 25.337496 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: 2.48
• LOG S: -3.33
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3