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

• ChemBase ID: 713615
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c12n(nc(c1)CNc1nc3c(nc1)cccc3)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2)C1CCC1
• InChI: InChI=1S/C21H24N6O/c28-21(15-5-3-6-15)26-9-4-10-27-17(14-26)11-16(25-27)12-23-20-13-22-18-7-1-2-8-19(18)24-20/h1-2,7-8,11,13,15H,3-6,9-10,12,14H2,(H,23,24)
• InChIKey: WGVZRYVCIKVVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxalin-2-amine
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxalin-2-amine
• Synonyms: N-{[5-(cyclobutylcarbonyl)-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): 1.8000954
• LogD (pH = 7.4): 1.8011969
• Log P: 1.801211
• Molar Refractivity: 118.5395 cm^3
• Polarizability: 41.750797 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -3.0
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4