6-(2-phenylmorpholin-4-yl)-9H-purine

• ChemBase ID: 365183
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c12c(N3CC(OCC3)c3ccccc3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)C1OCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H15N5O/c1-2-4-11(5-3-1)12-8-20(6-7-21-12)15-13-14(17-9-16-13)18-10-19-15/h1-5,9-10,12H,6-8H2,(H,16,17,18,19)
• InChIKey: IAOIRJUNMUTMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-phenylmorpholin-4-yl)-9H-purine
• IUPAC Traditional name: 6-(2-phenylmorpholin-4-yl)-9H-purine
• Synonyms: 6-(2-phenyl-4-morpholinyl)-9H-purine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 79.6848 cm^3
• Polarizability: 30.257233 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.837572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8667451
• LogD (pH = 7.4): 1.9670885
• Log P: 1.9716969

供应商提供(Chembridge)

• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.92