N-[2-(3-methoxyphenyl)ethyl]-9H-purin-6-amine

• ChemBase ID: 222024
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c12c([nH]cn1)ncnc2NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H15N5O/c1-20-11-4-2-3-10(7-11)5-6-15-13-12-14(17-8-16-12)19-9-18-13/h2-4,7-9H,5-6H2,1H3,(H2,15,16,17,18,19)
• InChIKey: IRIANKHWMBCWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)ethyl]-9H-purin-6-amine
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)ethyl]-9H-purin-6-amine

Database IDs

• PubChem SID: 164277934
• PubChem CID: 39377562

CALCULATED PROPERTIES

• Acid pKa: 9.871609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4851028
• LogD (pH = 7.4): 1.6205407
• Log P: 1.6261544
• Molar Refractivity: 77.9235 cm^3
• Polarizability: 29.055536 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds