6-methyl-9-[3-(propan-2-yloxy)phenyl]-9H-purine

• ChemBase ID: 585243
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)n1cnc2c1ncnc2C)C
• InChI: InChI=1S/C15H16N4O/c1-10(2)20-13-6-4-5-12(7-13)19-9-18-14-11(3)16-8-17-15(14)19/h4-10H,1-3H3
• InChIKey: CEQXHUAGJYMWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-9-[3-(propan-2-yloxy)phenyl]-9H-purine
• IUPAC Traditional name: 9-(3-isopropoxyphenyl)-6-methylpurine
• Synonyms: 9-(3-isopropoxyphenyl)-6-methyl-9H-purine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3103652
• LogD (pH = 7.4): 2.3318906
• Log P: 2.3321722
• Molar Refractivity: 86.8011 cm^3
• Polarizability: 30.447603 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.58
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3