9-[2-(piperidin-1-yl)ethyl]-9H-purin-6-amine

• ChemBase ID: 199740
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: c12ncn(c1ncnc2N)CCN1CCCCC1
• Canonical SMILES: Nc1ncnc2c1ncn2CCN1CCCCC1
• InChI: InChI=1S/C12H18N6/c13-11-10-12(15-8-14-11)18(9-16-10)7-6-17-4-2-1-3-5-17/h8-9H,1-7H2,(H2,13,14,15)
• InChIKey: JPPXBVKXMNCUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(piperidin-1-yl)ethyl]-9H-purin-6-amine
• IUPAC Traditional name: 9-[2-(piperidin-1-yl)ethyl]purin-6-amine

Database IDs

• PubChem SID: 164255650
• PubChem CID: 908253

CALCULATED PROPERTIES

• Acid pKa: 18.58984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.727648
• LogD (pH = 7.4): -1.0517458
• Log P: 0.561674
• Molar Refractivity: 71.6571 cm^3
• Polarizability: 26.946606 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds