9-{2-[(2-phenylethyl)amino]ethyl}-9H-purin-6-amine

• ChemBase ID: 200257
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c12ncn(c1ncnc2N)CCNCCc1ccccc1
• Canonical SMILES: Nc1ncnc2c1ncn2CCNCCc1ccccc1
• InChI: InChI=1S/C15H18N6/c16-14-13-15(19-10-18-14)21(11-20-13)9-8-17-7-6-12-4-2-1-3-5-12/h1-5,10-11,17H,6-9H2,(H2,16,18,19)
• InChIKey: OSYGQVBMAWMOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[(2-phenylethyl)amino]ethyl}-9H-purin-6-amine
• IUPAC Traditional name: 9-{2-[(2-phenylethyl)amino]ethyl}purin-6-amine

Database IDs

• PubChem SID: 164256167
• PubChem CID: 2983578

CALCULATED PROPERTIES

• Acid pKa: 18.589855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.005321
• LogD (pH = 7.4): -0.92478806
• Log P: 1.3413942
• Molar Refractivity: 83.588 cm^3
• Polarizability: 31.671038 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds