6-(2-fluoro-5-methylphenyl)-9H-purin-2-amine

• ChemBase ID: 784408
• Molecular Formular: C12H10FN5
• Molecular Mass: 243.2397032
• Monoisotopic Mass: 243.09202357
• SMILES: c12c(c3c(ccc(c3)C)F)nc(nc1[nH]cn2)N
• Canonical SMILES: Cc1ccc(c(c1)c1nc(N)nc2c1nc[nH]2)F
• InChI: InChI=1S/C12H10FN5/c1-6-2-3-8(13)7(4-6)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)
• InChIKey: ZJWQVWBEWXBJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluoro-5-methylphenyl)-9H-purin-2-amine
• IUPAC Traditional name: 6-(2-fluoro-5-methylphenyl)-9H-purin-2-amine
• Synonyms: 6-(2-fluoro-5-methylphenyl)-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0448065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2423923
• LogD (pH = 7.4): 2.2416298
• Log P: 2.2425148
• Molar Refractivity: 66.2536 cm^3
• Polarizability: 25.708746 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: 2.6
• LOG S: -3.19
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1