2-[2-(2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase ID: 673514
• Molecular Formular: C15H12ClN5S
• Molecular Mass: 329.80728
• Monoisotopic Mass: 329.05019409
• SMILES: c1(c(nc2n1ccs2)Cl)c1n(ccn1)CCc1ncccc1
• Canonical SMILES: Clc1nc2n(c1c1nccn1CCc1ccccn1)ccs2
• InChI: InChI=1S/C15H12ClN5S/c16-13-12(21-9-10-22-15(21)19-13)14-18-6-8-20(14)7-4-11-3-1-2-5-17-11/h1-3,5-6,8-10H,4,7H2
• InChIKey: BUQRTJLSNVVDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC Traditional name: 2-[2-(2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}imidazol-1-yl)ethyl]pyridine
• Synonyms: 6-chloro-5-[1-(2-pyridin-2-ylethyl)-1H-imidazol-2-yl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0860224
• LogD (pH = 7.4): 2.4859076
• Log P: 2.4927354
• Molar Refractivity: 108.842 cm^3
• Polarizability: 33.258514 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -2.77
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 4