1-(2,3-dihydro-1H-inden-2-yl)-4-{imidazo[1,2-a]pyridine-6-carbonyl}-1,4-diazepane

• ChemBase ID: 677402
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(19-6-7-21-23-8-11-26(21)16-19)25-10-3-9-24(12-13-25)20-14-17-4-1-2-5-18(17)15-20/h1-2,4-8,11,16,20H,3,9-10,12-15H2
• InChIKey: XPZLROFQNRYIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{imidazo[1,2-a]pyridine-6-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{imidazo[1,2-a]pyridine-6-carbonyl}-1,4-diazepane
• Synonyms: 6-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3341825
• LogD (pH = 7.4): 0.9541327
• Log P: 2.0774112
• Molar Refractivity: 108.0711 cm^3
• Polarizability: 40.36182 Å^3
• Polar Surface Area: 40.85 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: 2.18
• LOG S: -3.69
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2