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

• ChemBase ID: 647518
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1Cc2n(cnc2)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H22N4O/c1-3-15-5-6-19-17(10-15)18(9-14(2)22-19)20(25)23-7-4-8-24-13-21-11-16(24)12-23/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3
• InChIKey: GAPUKTOVZAAHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-methylquinoline
• IUPAC Traditional name: 6-ethyl-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-methylquinoline
• Synonyms: 8-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-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): 1.6764076
• LogD (pH = 7.4): 2.123839
• Log P: 2.1563683
• Molar Refractivity: 98.3228 cm^3
• Polarizability: 38.199024 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -2.94
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2