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

• ChemBase ID: 571373
• Molecular Formular: C13H13FN6
• Molecular Mass: 272.2809232
• Monoisotopic Mass: 272.11857267
• SMILES: n1c2c(c(nc1N)NCc1cc(c(cc1)C)F)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2ccc(c(c2)F)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C13H13FN6/c1-7-2-3-8(4-10(7)14)5-16-11-9-6-17-20-12(9)19-13(15)18-11/h2-4,6H,5H2,1H3,(H4,15,16,17,18,19,20)
• InChIKey: QRCVKISZODGICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0335898
• LogD (pH = 7.4): 2.02487
• Log P: 2.0379515
• Molar Refractivity: 77.7139 cm^3
• Polarizability: 27.345287 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: 2.9
• LOG S: -3.67
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3