N-[(2-methoxyphenyl)methyl]-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase ID: 221163
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6O2/c1-24-12-5-3-2-4-11(12)8-18-13(23)6-7-17-15-14-16(20-9-19-14)22-10-21-15/h2-5,9-10H,6-8H2,1H3,(H,18,23)(H2,17,19,20,21,22)
• InChIKey: BJILTFAIZIXQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-3-[(9H-purin-6-yl)amino]propanamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-3-(9H-purin-6-ylamino)propanamide

Database IDs

• PubChem SID: 164277073
• PubChem CID: 42507285

CALCULATED PROPERTIES

• Acid pKa: 9.871548
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.328431
• LogD (pH = 7.4): 0.46361786
• Log P: 0.4692227
• Molar Refractivity: 90.6714 cm^3
• Polarizability: 34.037895 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds