N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide

• ChemBase ID: 753570
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12c(cc(n1)CNC(=O)c1cc3nccnc3cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)12-25-7-8-26-17(13-25)10-16(24-26)11-23-20(27)15-3-4-18-19(9-15)22-6-5-21-18/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,23,27)
• InChIKey: LYDYLXXHKAHCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]quinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9663639
• LogD (pH = 7.4): 0.8019483
• Log P: 1.5413759
• Molar Refractivity: 114.6147 cm^3
• Polarizability: 40.736042 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.72
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5