2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-(1,4-oxazepan-4-yl)ethan-1-one

• ChemBase ID: 521005
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCCOCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCOCCC1)C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)17-27-20(25-19-7-5-10-24-22(19)27)15-23(8-3-4-9-23)16-21(28)26-11-6-13-29-14-12-26/h5,7,10,18H,3-4,6,8-9,11-17H2,1-2H3
• InChIKey: LUUDBBWNZXJDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-(1,4-oxazepan-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-(1,4-oxazepan-4-yl)ethanone
• Synonyms: 3-isobutyl-2-({1-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]cyclopentyl}methyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.763882
• LogD (pH = 7.4): 2.7641125
• Log P: 2.7641156
• Molar Refractivity: 113.3191 cm^3
• Polarizability: 44.75868 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -5.7
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6