6-[4-(1H-imidazol-2-yl)piperidin-1-yl]-9H-purine

• ChemBase ID: 673894
• Molecular Formular: C13H15N7
• Molecular Mass: 269.3051
• Monoisotopic Mass: 269.13889352
• SMILES: c12c(N3CCC(c4ncc[nH]4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1cnc([nH]1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H15N7/c1-5-20(6-2-9(1)11-14-3-4-15-11)13-10-12(17-7-16-10)18-8-19-13/h3-4,7-9H,1-2,5-6H2,(H,14,15)(H,16,17,18,19)
• InChIKey: CPVHCVRDGPUIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1H-imidazol-2-yl)piperidin-1-yl]-9H-purine
• IUPAC Traditional name: 6-[4-(1H-imidazol-2-yl)piperidin-1-yl]-9H-purine
• Synonyms: 6-[4-(1H-imidazol-2-yl)-1-piperidinyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.072648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42474282
• LogD (pH = 7.4): 0.3351137
• Log P: 0.680254
• Molar Refractivity: 75.5192 cm^3
• Polarizability: 28.159449 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -1.81
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 2