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

• ChemBase ID: 552291
• Molecular Formular: C12H11FN6
• Molecular Mass: 258.2543432
• Monoisotopic Mass: 258.1029226
• SMILES: n1c2c(c(nc1N)NCc1c(F)cccc1)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2ccccc2F)c2c(n1)[nH]nc2
• InChI: InChI=1S/C12H11FN6/c13-9-4-2-1-3-7(9)5-15-10-8-6-16-19-11(8)18-12(14)17-10/h1-4,6H,5H2,(H4,14,15,16,17,18,19)
• InChIKey: IPHYIFYHRRULIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(2-fluorobenzyl)-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): 1.5201765
• LogD (pH = 7.4): 1.5114497
• Log P: 1.5245302
• Molar Refractivity: 72.6727 cm^3
• Polarizability: 25.585552 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: 2.41
• LOG S: -3.14
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3