N4-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 715110
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: n1c2c(c(nc1N)NCc1c(ccc(c1)C)C)cn[nH]2
• Canonical SMILES: Cc1ccc(c(c1)CNc1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C14H16N6/c1-8-3-4-9(2)10(5-8)6-16-12-11-7-17-20-13(11)19-14(15)18-12/h3-5,7H,6H2,1-2H3,(H4,15,16,17,18,19,20)
• InChIKey: LRLDPHRDDDKZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951765
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.40431
• LogD (pH = 7.4): 2.3955896
• Log P: 2.408671
• Molar Refractivity: 82.5387 cm^3
• Polarizability: 29.423498 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: 3.21
• LOG S: -3.9
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3