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

• ChemBase ID: 381744
• Molecular Formular: C13H13ClN6
• Molecular Mass: 288.73552
• Monoisotopic Mass: 288.08902213
• SMILES: c1(nc(nc2c1cn[nH]2)N)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: Nc1nc(N(Cc2ccccc2Cl)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C13H13ClN6/c1-20(7-8-4-2-3-5-10(8)14)12-9-6-16-19-11(9)17-13(15)18-12/h2-6H,7H2,1H3,(H3,15,16,17,18,19)
• InChIKey: GAALVROOZQHVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.611335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7186251
• LogD (pH = 7.4): 2.0479798
• Log P: 2.6211386
• Molar Refractivity: 81.4959 cm^3
• Polarizability: 29.617323 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -4.19
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3