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

• ChemBase ID: 567321
• Molecular Formular: C12H11ClN6
• Molecular Mass: 274.70894
• Monoisotopic Mass: 274.07337206
• SMILES: n1c2c(c(nc1N)NCc1cc(Cl)ccc1)cn[nH]2
• Canonical SMILES: Clc1cccc(c1)CNc1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C12H11ClN6/c13-8-3-1-2-7(4-8)5-15-10-9-6-16-19-11(9)18-12(14)17-10/h1-4,6H,5H2,(H4,14,15,16,17,18,19)
• InChIKey: ZFDJZPLNNSWQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951768
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9815111
• LogD (pH = 7.4): 1.9727913
• Log P: 1.9858729
• Molar Refractivity: 77.2611 cm^3
• Polarizability: 27.777632 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