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

• ChemBase ID: 515810
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: c12c(N3CCC(c4c(cn[nH]4)CC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H19N7/c1-2-10-7-20-21-12(10)11-3-5-22(6-4-11)15-13-14(17-8-16-13)18-9-19-15/h7-9,11H,2-6H2,1H3,(H,20,21)(H,16,17,18,19)
• InChIKey: SLZYSSVOXYUMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6689938
• LogD (pH = 7.4): 1.7765274
• Log P: 1.7813678
• Molar Refractivity: 86.3972 cm^3
• Polarizability: 31.750631 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -3.62
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3