2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}quinoline

• ChemBase ID: 832342
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H16N4O/c22-17(16-7-6-13-4-1-2-5-15(13)19-16)20-8-3-9-21-12-18-10-14(21)11-20/h1-2,4-7,10,12H,3,8-9,11H2
• InChIKey: FTXCDKSRIDLXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}quinoline
• IUPAC Traditional name: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}quinoline
• Synonyms: 8-(2-quinolinylcarbonyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97775847
• LogD (pH = 7.4): 1.4203911
• Log P: 1.4528583
• Molar Refractivity: 83.7171 cm^3
• Polarizability: 32.828697 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.26
• LOG S: -2.86
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1