{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 482556
• Molecular Formular: C21H27ClN6O
• Molecular Mass: 414.93168
• Monoisotopic Mass: 414.19348719
• SMILES: c1(nc2n(c1CNCc1cn(nc1)C)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1cnn(c1)C)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H27ClN6O/c1-26-14-16(12-24-26)11-23-13-18-20(25-19-8-7-17(22)15-28(18)19)21(29)27-9-5-3-2-4-6-10-27/h7-8,12,14-15,23H,2-6,9-11,13H2,1H3
• InChIKey: SBAXEKKBMQNKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42649773
• LogD (pH = 7.4): 2.0577445
• Log P: 2.4176235
• Molar Refractivity: 127.2265 cm^3
• Polarizability: 43.548164 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -4.67
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 5