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

• ChemBase ID: 218339
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c12c([nH]cn1)ncnc2NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNc2ncnc3c2nc[nH]3)ccc1OC
• InChI: InChI=1S/C14H15N5O2/c1-20-10-4-3-9(5-11(10)21-2)6-15-13-12-14(17-7-16-12)19-8-18-13/h3-5,7-8H,6H2,1-2H3,(H2,15,16,17,18,19)
• InChIKey: UIPBJXUABCBASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274249
• PubChem CID: 11529329

CALCULATED PROPERTIES

• Acid pKa: 9.867654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.046094
• LogD (pH = 7.4): 1.1744373
• Log P: 1.179822
• Molar Refractivity: 79.6317 cm^3
• Polarizability: 29.817738 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds