N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purin-6-amine

• ChemBase ID: 217657
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c12c([nH]cn1)ncnc2NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNc2ncnc3c2nc[nH]3)ccc1OC
• InChI: InChI=1S/C15H17N5O2/c1-21-11-4-3-10(7-12(11)22-2)5-6-16-14-13-15(18-8-17-13)20-9-19-14/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19,20)
• InChIKey: LIUUGIOJOWHONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purin-6-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purin-6-amine

Database IDs

• PubChem SID: 164273567
• PubChem CID: 756683

CALCULATED PROPERTIES

• Acid pKa: 9.871609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3274316
• LogD (pH = 7.4): 1.4628695
• Log P: 1.4684831
• Molar Refractivity: 84.3867 cm^3
• Polarizability: 31.58234 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds