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

• ChemBase ID: 578518
• Molecular Formular: C23H34ClN5O
• Molecular Mass: 432.00196
• Monoisotopic Mass: 431.24518841
• SMILES: c1(nc2n(c1CNCCCN1CCCC1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCCN1CCCC1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H34ClN5O/c24-19-9-10-21-26-22(23(30)28-15-4-2-1-3-5-16-28)20(29(21)18-19)17-25-11-8-14-27-12-6-7-13-27/h9-10,18,25H,1-8,11-17H2
• InChIKey: UBTGNJNQYORLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[3-(pyrrolidin-1-yl)propyl]amine
• IUPAC Traditional name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[3-(pyrrolidin-1-yl)propyl]amine
• Synonyms: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-3-(1-pyrrolidinyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.172215
• LogD (pH = 7.4): 0.0089051025
• Log P: 2.749692
• Molar Refractivity: 124.136 cm^3
• Polarizability: 47.21786 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -3.67
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 7