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

• ChemBase ID: 450569
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCC1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)15-25-18(23-17-7-5-10-22-20(17)25)13-21(8-3-4-9-21)14-19(26)24-11-6-12-24/h5,7,10,16H,3-4,6,8-9,11-15H2,1-2H3
• InChIKey: SOLPJMAIDLRJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8108582
• LogD (pH = 7.4): 2.811088
• Log P: 2.811091
• Molar Refractivity: 102.2756 cm^3
• Polarizability: 40.38592 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.21
• LOG S: -5.62
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6