3-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}amino)-2,2-dimethylpropan-1-ol

• ChemBase ID: 833506
• Molecular Formular: C21H31ClN4O2
• Molecular Mass: 406.94944
• Monoisotopic Mass: 406.21355393
• SMILES: c1(nc2n(c1CNCC(CO)(C)C)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: OCC(CNCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1)(C)C
• InChI: InChI=1S/C21H31ClN4O2/c1-21(2,15-27)14-23-12-17-19(24-18-9-8-16(22)13-26(17)18)20(28)25-10-6-4-3-5-7-11-25/h8-9,13,23,27H,3-7,10-12,14-15H2,1-2H3
• InChIKey: RMZVWZQSMLBFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}amino)-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}amino)-2,2-dimethylpropan-1-ol
• Synonyms: 3-({[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}amino)-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15852013
• LogD (pH = 7.4): 1.5314413
• Log P: 2.6068232
• Molar Refractivity: 113.6275 cm^3
• Polarizability: 43.369 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.95
• LOG S: -3.68
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 6