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

• ChemBase ID: 792761
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCCCCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCCCCC2)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O2/c1-16(15-26-2)24-18(22-17-9-8-12-21-20(17)24)10-7-11-19(25)23-13-5-3-4-6-14-23/h8-9,12,16H,3-7,10-11,13-15H2,1-2H3
• InChIKey: AYXUAHBAEVWWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3301961
• LogD (pH = 7.4): 2.330407
• Log P: 2.3304098
• Molar Refractivity: 101.4168 cm^3
• Polarizability: 39.962116 Å^3
• Polar Surface Area: 60.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.34
• Polar Surface Area: 60.25 Å^2