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

• ChemBase ID: 404653
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C21H19N5O/c27-21(24-9-4-10-25-15-22-11-18(25)13-24)17-7-8-20-23-19(14-26(20)12-17)16-5-2-1-3-6-16/h1-3,5-8,11-12,14-15H,4,9-10,13H2
• InChIKey: FHIIVFRRHLNPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-phenylimidazo[1,2-a]pyridine
• IUPAC Traditional name: 6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-phenylimidazo[1,2-a]pyridine
• Synonyms: 8-[(2-phenylimidazo[1,2-a]pyridin-6-yl)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): 1.0664127
• LogD (pH = 7.4): 1.6932812
• Log P: 1.7287326
• Molar Refractivity: 104.8104 cm^3
• Polarizability: 40.119007 Å^3
• Polar Surface Area: 55.43 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: 0.98
• LOG S: -2.64
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 2