9-(4-methoxy-3-methylphenyl)-6-methyl-9H-purine

• ChemBase ID: 722533
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)n1cnc2c1ncnc2C
• InChI: InChI=1S/C14H14N4O/c1-9-6-11(4-5-12(9)19-3)18-8-17-13-10(2)15-7-16-14(13)18/h4-8H,1-3H3
• InChIKey: ZWYJNAZRACDOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methoxy-3-methylphenyl)-6-methyl-9H-purine
• IUPAC Traditional name: 9-(4-methoxy-3-methylphenyl)-6-methylpurine
• Synonyms: 9-(4-methoxy-3-methylphenyl)-6-methyl-9H-purine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.050383
• LogD (pH = 7.4): 2.0719285
• Log P: 2.0722106
• Molar Refractivity: 82.6749 cm^3
• Polarizability: 28.521935 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -3.19
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 2