6-chloro-N,N-dimethyl-3-[({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 439279
• Molecular Formular: C20H20ClN7O
• Molecular Mass: 409.8721
• Monoisotopic Mass: 409.14178598
• SMILES: c1(nc2n(c1CNCc1c(n3ncnc3)cccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1ccccc1n1ncnc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C20H20ClN7O/c1-26(2)20(29)19-17(27-11-15(21)7-8-18(27)25-19)10-22-9-14-5-3-4-6-16(14)28-13-23-12-24-28/h3-8,11-13,22H,9-10H2,1-2H3
• InChIKey: PRMFDFCCOOGYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N,N-dimethyl-3-[({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 6-chloro-N,N-dimethyl-3-[({[2-(1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 6-chloro-N,N-dimethyl-3-({[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8305732
• LogD (pH = 7.4): 0.9043279
• Log P: 1.6495588
• Molar Refractivity: 114.5149 cm^3
• Polarizability: 42.686752 Å^3
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.81
• LOG S: -3.35
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 6