6-(3,4-difluorophenyl)-9H-purin-2-amine

• ChemBase ID: 342555
• Molecular Formular: C11H7F2N5
• Molecular Mass: 247.2035864
• Monoisotopic Mass: 247.06695169
• SMILES: c12c(nc(nc1c1cc(c(cc1)F)F)N)[nH]cn2
• Canonical SMILES: Nc1nc(c2ccc(c(c2)F)F)c2c(n1)[nH]cn2
• InChI: InChI=1S/C11H7F2N5/c12-6-2-1-5(3-7(6)13)8-9-10(16-4-15-9)18-11(14)17-8/h1-4H,(H3,14,15,16,17,18)
• InChIKey: YXENWBYWJLFJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-difluorophenyl)-9H-purin-2-amine
• IUPAC Traditional name: 6-(3,4-difluorophenyl)-9H-purin-2-amine
• Synonyms: 6-(3,4-difluorophenyl)-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0843115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8717338
• LogD (pH = 7.4): 1.8709882
• Log P: 1.8717953
• Molar Refractivity: 61.4288 cm^3
• Polarizability: 23.641136 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -2.86
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1