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

• ChemBase ID: 221007
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CCNc1ncnc2c1nc[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C16H18N6O/c23-13(17-8-6-12-4-2-1-3-5-12)7-9-18-15-14-16(20-10-19-14)22-11-21-15/h1-5,10-11H,6-9H2,(H,17,23)(H2,18,19,20,21,22)
• InChIKey: TUTSJQCIYORKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276917
• PubChem CID: 42507128

CALCULATED PROPERTIES

• Acid pKa: 9.871549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.77476346
• LogD (pH = 7.4): 0.9099503
• Log P: 0.9155552
• Molar Refractivity: 88.9632 cm^3
• Polarizability: 33.35012 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds