6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-9H-purine

• ChemBase ID: 693815
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: c12c(c3c(n4nccc4)cc(cc3)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H12N6/c1-10-3-4-11(12(7-10)21-6-2-5-20-21)13-14-15(18-8-16-13)19-9-17-14/h2-9H,1H3,(H,16,17,18,19)
• InChIKey: KQVHUHCFQJJCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-9H-purine
• IUPAC Traditional name: 6-[4-methyl-2-(pyrazol-1-yl)phenyl]-9H-purine
• Synonyms: 6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3270245
• LogD (pH = 7.4): 2.334982
• Log P: 2.3357713
• Molar Refractivity: 79.7525 cm^3
• Polarizability: 32.041367 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.44
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2