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

• ChemBase ID: 221063
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCNc2ncnc3c2nc[nH]3)ccc1OC
• InChI: InChI=1S/C18H22N6O3/c1-26-13-4-3-12(9-14(13)27-2)5-7-19-15(25)6-8-20-17-16-18(22-10-21-16)24-11-23-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,25)(H2,20,21,22,23,24)
• InChIKey: PXDDEOXSWDUQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276973
• PubChem CID: 42507189

CALCULATED PROPERTIES

• Acid pKa: 9.871548
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.45942092
• LogD (pH = 7.4): 0.59460783
• Log P: 0.60021263
• Molar Refractivity: 101.8896 cm^3
• Polarizability: 38.41184 Å^3
• Polar Surface Area: 114.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds