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

• ChemBase ID: 220785
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(CCNc1ncnc2c1nc[nH]2)NCCc1ccc(cc1)O
• InChI: InChI=1S/C16H18N6O2/c23-12-3-1-11(2-4-12)5-7-17-13(24)6-8-18-15-14-16(20-9-19-14)22-10-21-15/h1-4,9-10,23H,5-8H2,(H,17,24)(H2,18,19,20,21,22)
• InChIKey: SKSBIYFHPDITSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276695
• PubChem CID: 42506840

CALCULATED PROPERTIES

• Acid pKa: 9.349397
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.4711554
• LogD (pH = 7.4): 0.6030047
• Log P: 0.61198986
• Molar Refractivity: 90.9441 cm^3
• Polarizability: 33.969353 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds