6-(piperazin-1-yl)-9H-purine

• ChemBase ID: 309585
• Molecular Formular: C9H12N6
• Molecular Mass: 204.23178
• Monoisotopic Mass: 204.11234441
• SMILES: c12c(N3CCNCC3)ncnc1[nH]cn2
• Canonical SMILES: N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C9H12N6/c1-3-15(4-2-10-1)9-7-8(12-5-11-7)13-6-14-9/h5-6,10H,1-4H2,(H,11,12,13,14)
• InChIKey: FFNVVVLETZYYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazin-1-yl)-9H-purine
• IUPAC Traditional name: 6-(piperazin-1-yl)-9H-purine
• Synonyms: 6-(1-piperazinyl)-9H-purine

Database IDs

• MDL Number: MFCD09930100

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.058449
• LogD (pH = 7.4): -1.459719
• Log P: -0.36428565
• Molar Refractivity: 57.0829 cm^3
• Polarizability: 21.508356 Å^3
• Polar Surface Area: 69.73 Å^2