N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}quinoxalin-2-amine

• ChemBase ID: 533194
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c12n(nc(c1)CNc1nc3c(nc1)cccc3)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H26N6/c1-15(2)13-25-8-5-9-26-17(14-25)10-16(24-26)11-22-20-12-21-18-6-3-4-7-19(18)23-20/h3-4,6-7,10,12,15H,5,8-9,11,13-14H2,1-2H3,(H,22,23)
• InChIKey: AXKOHZVOVCVBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}quinoxalin-2-amine
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}quinoxalin-2-amine
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]quinoxalin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.951406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27166232
• LogD (pH = 7.4): 1.4828078
• Log P: 2.594255
• Molar Refractivity: 116.0123 cm^3
• Polarizability: 40.9011 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -2.63
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5