6-(3-ethoxyphenyl)-9H-purin-2-amine

• ChemBase ID: 782125
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c12c(nc(nc1c1cc(OCC)ccc1)N)[nH]cn2
• Canonical SMILES: CCOc1cccc(c1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C13H13N5O/c1-2-19-9-5-3-4-8(6-9)10-11-12(16-7-15-11)18-13(14)17-10/h3-7H,2H2,1H3,(H3,14,15,16,17,18)
• InChIKey: ZCISPLKHFCNVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.7847207
• Log P: 1.7855282
• Molar Refractivity: 72.2078 cm^3
• Polarizability: 28.654541 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.084124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7854667

供应商提供(Chembridge)

• Log P: 2.52
• LOG S: -3.21
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2