6-(2-ethoxypyridin-3-yl)-9H-purine

• ChemBase ID: 865319
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: c12c(c3c(nccc3)OCC)ncnc1[nH]cn2
• Canonical SMILES: CCOc1ncccc1c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H11N5O/c1-2-18-12-8(4-3-5-13-12)9-10-11(16-6-14-9)17-7-15-10/h3-7H,2H2,1H3,(H,14,15,16,17)
• InChIKey: GYWANTLLNPLBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-ethoxypyridin-3-yl)-9H-purine
• IUPAC Traditional name: 6-(2-ethoxypyridin-3-yl)-9H-purine
• Synonyms: 6-(2-ethoxypyridin-3-yl)-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.163578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.310419
• LogD (pH = 7.4): 1.3117422
• Log P: 1.3124532
• Molar Refractivity: 65.718 cm^3
• Polarizability: 26.633404 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -1.92
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3