N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoxalin-2-amine

• ChemBase ID: 574133
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c12n(nc(c1)CNc1nc3c(nc1)cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H26N6/c1-2-6-17(7-3-1)26-10-11-27-18(15-26)12-16(25-27)13-23-21-14-22-19-8-4-5-9-20(19)24-21/h4-5,8-9,12,14,17H,1-3,6-7,10-11,13,15H2,(H,23,24)
• InChIKey: WSLFYRYAMPGNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.0892625
• Molar Refractivity: 118.4169 cm^3
• Polarizability: 42.010166 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.951406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8944287
• LogD (pH = 7.4): 2.6044776

供应商提供(Chembridge)

• Log P: 2.46
• LOG S: -2.94
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1