6-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-9H-purine

• ChemBase ID: 400232
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: c12c(N3CCN(Cc4cn(nc4)c4ccccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8/c1-2-4-16(5-3-1)27-12-15(10-24-27)11-25-6-8-26(9-7-25)19-17-18(21-13-20-17)22-14-23-19/h1-5,10,12-14H,6-9,11H2,(H,20,21,22,23)
• InChIKey: GWWWHGYYKXKIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl}-9H-purine
• Synonyms: 6-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012129
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.507272
• LogD (pH = 7.4): 1.7783424
• Log P: 2.0633683
• Molar Refractivity: 105.3519 cm^3
• Polarizability: 40.014927 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -2.78
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4