N-[3-(propan-2-yloxy)propyl]-9H-purin-6-amine

• ChemBase ID: 222256
• Molecular Formular: C11H17N5O
• Molecular Mass: 235.28558
• Monoisotopic Mass: 235.14331019
• SMILES: c12c([nH]cn1)ncnc2NCCCOC(C)C
• Canonical SMILES: CC(OCCCNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C11H17N5O/c1-8(2)17-5-3-4-12-10-9-11(14-6-13-9)16-7-15-10/h6-8H,3-5H2,1-2H3,(H2,12,13,14,15,16)
• InChIKey: HGRJFJCBLJQPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-9H-purin-6-amine
• IUPAC Traditional name: N-(3-isopropoxypropyl)-9H-purin-6-amine

Database IDs

• PubChem SID: 164278166
• PubChem CID: 4357241

CALCULATED PROPERTIES

• Acid pKa: 9.871756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4155915
• LogD (pH = 7.4): 0.55143124
• Log P: 0.5570586
• Molar Refractivity: 67.169 cm^3
• Polarizability: 25.087284 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds