N-(2-phenylethyl)-9H-purin-6-amine

• ChemBase ID: 208009
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: c12c([nH]cn1)ncnc2NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)
• InChIKey: GPGPFPKQCMKMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-9H-purin-6-amine
• IUPAC Traditional name: adenine,N6-2-phenylethyl

Database IDs

• PubChem SID: 164263919
• PubChem CID: 756669

CALCULATED PROPERTIES

• Acid pKa: 9.871609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6427741
• LogD (pH = 7.4): 1.7782121
• Log P: 1.7838256
• Molar Refractivity: 71.4603 cm^3
• Polarizability: 26.53987 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds