1-(azocan-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase ID: 698145
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCCCCCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCCCCCC2)nc2c1nccc2)C
• InChI: InChI=1S/C21H32N4O2/c1-17(16-27-2)25-19(23-18-10-9-13-22-21(18)25)11-8-12-20(26)24-14-6-4-3-5-7-15-24/h9-10,13,17H,3-8,11-12,14-16H2,1-2H3
• InChIKey: QPMVBPJONMEXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC Traditional name: 1-(azocan-1-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• Synonyms: 2-(4-azocan-1-yl-4-oxobutyl)-3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7747648
• LogD (pH = 7.4): 2.7749755
• Log P: 2.7749784
• Molar Refractivity: 106.0178 cm^3
• Polarizability: 41.803703 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -4.87
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7