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

• ChemBase ID: 574726
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H22N4O/c1-13-7-14(2)19-17(8-13)18(9-15(3)22-19)20(25)23-5-4-6-24-12-21-10-16(24)11-23/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: DGGQSBMXOVXOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7451633
• LogD (pH = 7.4): 2.1926904
• Log P: 2.225221
• Molar Refractivity: 98.763 cm^3
• Polarizability: 38.12115 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0
• Log P: 1.46
• LOG S: -2.88