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

• ChemBase ID: 220562
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H20N6O2/c1-25-13-4-2-12(3-5-13)6-8-18-14(24)7-9-19-16-15-17(21-10-20-15)23-11-22-16/h2-5,10-11H,6-9H2,1H3,(H,18,24)(H2,19,20,21,22,23)
• InChIKey: IFXQLYFCBKQVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276472
• PubChem CID: 42506557

CALCULATED PROPERTIES

• Acid pKa: 9.871549
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6170922
• LogD (pH = 7.4): 0.75227904
• Log P: 0.7578839
• Molar Refractivity: 95.4264 cm^3
• Polarizability: 35.876976 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds