1-(azepan-1-yl)-3-{4-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase ID: 573355
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: n12c(ncc1CNCc1cc(c(OCC(CN3CCCCCC3)O)cc1)OC)cccc2
• Canonical SMILES: COc1cc(CNCc2cnc3n2cccc3)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C25H34N4O3/c1-31-24-14-20(15-26-16-21-17-27-25-8-4-7-13-29(21)25)9-10-23(24)32-19-22(30)18-28-11-5-2-3-6-12-28/h4,7-10,13-14,17,22,26,30H,2-3,5-6,11-12,15-16,18-19H2,1H3
• InChIKey: KCNISCZVQRNOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{4-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{4-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-(4-{[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7349844
• LogD (pH = 7.4): -0.29485273
• Log P: 2.3302743
• Molar Refractivity: 127.3255 cm^3
• Polarizability: 49.270416 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.43
• LOG S: -3.25
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 9