{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(2-chlorophenyl)ethyl]amine

• ChemBase ID: 372849
• Molecular Formular: C24H29ClN4O
• Molecular Mass: 424.96626
• Monoisotopic Mass: 424.20298925
• SMILES: c1(nc2n(c1CNC(c1c(Cl)cccc1)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNC(c1ccccc1Cl)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H29ClN4O/c1-17-11-14-29-21(16-26-18(2)19-9-5-6-10-20(19)25)23(27-22(29)15-17)24(30)28-12-7-3-4-8-13-28/h5-6,9-11,14-15,18,26H,3-4,7-8,12-13,16H2,1-2H3
• InChIKey: HRZPZFUQOUSERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(2-chlorophenyl)ethyl]amine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(2-chlorophenyl)ethyl]amine
• Synonyms: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-(2-chlorophenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5161078
• LogD (pH = 7.4): 4.1342864
• Log P: 4.475191
• Molar Refractivity: 123.1821 cm^3
• Polarizability: 46.71595 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -5.62
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5