3-[(9H-purin-6-yl)amino]-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase ID: 221291
• Molecular Formular: C17H20N6O4
• Molecular Mass: 372.3785
• Monoisotopic Mass: 372.15460315
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCNc2ncnc3c2nc[nH]3)cc(c1OC)OC
• InChI: InChI=1S/C17H20N6O4/c1-25-11-6-10(7-12(26-2)15(11)27-3)23-13(24)4-5-18-16-14-17(20-8-19-14)22-9-21-16/h6-9H,4-5H2,1-3H3,(H,23,24)(H2,18,19,20,21,22)
• InChIKey: HFDJMYQCRUAGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9H-purin-6-yl)amino]-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-(9H-purin-6-ylamino)-N-(3,4,5-trimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164277201
• PubChem CID: 42507449

CALCULATED PROPERTIES

• Acid pKa: 9.871503
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.30618417
• LogD (pH = 7.4): 0.44137055
• Log P: 0.4469755
• Molar Refractivity: 100.5436 cm^3
• Polarizability: 37.276752 Å^3
• Polar Surface Area: 123.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds