1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 451143
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: c12n(c(CC(=O)N3CCN(Cc4c(F)cccc4)CCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C22H25FN4O/c1-17-6-4-11-27-19(15-24-22(17)27)14-21(28)26-10-5-9-25(12-13-26)16-18-7-2-3-8-20(18)23/h2-4,6-8,11,15H,5,9-10,12-14,16H2,1H3
• InChIKey: ATJLRMHXOYHINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 3-{2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-8-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21263905
• LogD (pH = 7.4): 1.9737933
• Log P: 2.2453842
• Molar Refractivity: 109.5228 cm^3
• Polarizability: 41.028893 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.41
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4