6-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine

• ChemBase ID: 396201
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c12c(N3CC(c4c(cn[nH]4)Cc4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H21N7/c1-2-5-14(6-3-1)9-16-10-25-26-17(16)15-7-4-8-27(11-15)20-18-19(22-12-21-18)23-13-24-20/h1-3,5-6,10,12-13,15H,4,7-9,11H2,(H,25,26)(H,21,22,23,24)
• InChIKey: WQFNYYITPJLQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine
• IUPAC Traditional name: 6-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-9H-purine
• Synonyms: 6-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8452775
• LogD (pH = 7.4): 2.951917
• Log P: 2.9567285
• Molar Refractivity: 106.3934 cm^3
• Polarizability: 39.49709 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.65
• LOG S: -4.94
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 4