6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-9H-purine

• ChemBase ID: 644173
• Molecular Formular: C16H22N8
• Molecular Mass: 326.39948
• Monoisotopic Mass: 326.19674274
• SMILES: c12c(N3CCN(Cc4n(ccn4)CCC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H22N8/c1-2-4-23-5-3-17-13(23)10-22-6-8-24(9-7-22)16-14-15(19-11-18-14)20-12-21-16/h3,5,11-12H,2,4,6-10H2,1H3,(H,18,19,20,21)
• InChIKey: JOINWGGMJDFDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}-9H-purine
• Synonyms: 6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.878451
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17410122
• LogD (pH = 7.4): 0.96180254
• Log P: 1.0352526
• Molar Refractivity: 93.4413 cm^3
• Polarizability: 35.198196 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -2.25
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5