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

• ChemBase ID: 477068
• Molecular Formular: C12H11ClN6
• Molecular Mass: 274.70894
• Monoisotopic Mass: 274.07337206
• SMILES: n1c2c(c(nc1N)NCc1c(Cl)cccc1)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2ccccc2Cl)c2c(n1)[nH]nc2
• InChI: InChI=1S/C12H11ClN6/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: NHEJZBOLUXJQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951756
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9815152
• LogD (pH = 7.4): 1.9727919
• Log P: 1.9858729
• Molar Refractivity: 77.2611 cm^3
• Polarizability: 27.781528 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: 2.98
• LOG S: -3.75
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3