1-(4-Benzylpiperazin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile , CAS No.304861-62-9

CAS: 304861-62-9 Cat. No.: B988201 Peso molecular: 381.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=NC3=CC=CC=C3N2C(=C1)N4CCN(CC4)CC5=CC=CC=C5)C#N
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• InChIKey: VKFGMEAULLCDPB-UHFFFAOYSA-N
• INCHI: 1S/C24H23N5/c1-18-15-23(28-13-11-27(12-14-28)17-19-7-3-2-4-8-19)29-22-10-6-5-9-21(22)26-24(29)20(18)16-25/h2-10,15H,11-14,17H2,1H3
• Peso molecular: 381.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines
        • Level5 Pyridinylpiperazines
          • Level6 5-piperazinylimidazo[1,2-a]pyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Pyridinylpiperazines
• Direct Parent: 5-piperazinylimidazo[1,2-a]pyridines
• Alternative Parents: N-arylpiperazines Benzimidazoles Imidazo[1,2-a]pyridines Benzylamines Dialkylarylamines Phenylmethylamines N-alkylpiperazines Methylpyridines Aralkylamines Aminopyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Nitriles Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-piperazinylimidazo[1,2-a]pyridine - N-arylpiperazine - Benzimidazole - Imidazo[1,2-a]pyridine - Phenylmethylamine - Benzylamine - Dialkylarylamine - Aralkylamine - Aminopyridine - N-alkylpiperazine - Methylpyridine - Pyridine - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Azole - Imidazole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carbonitrile - Nitrile - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 5-piperazinylimidazo[1,2-a]pyridines. These are aromatic heteropolycyclic compounds containing a piperidine ring that is N-linked to the 5-position of an imidazo[1,2-a]pyridine ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 381.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 381.195 Da
• Monoisotopic Mass: 381.195 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1