5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase ID: 386628
• Molecular Formular: C22H25N5S
• Molecular Mass: 391.5324
• Monoisotopic Mass: 391.18306683
• SMILES: c1(c2c(ncn2CCC2N(CCC2)C)c2ccccc2)n2c(nc1C)scc2
• Canonical SMILES: CN1CCCC1CCn1cnc(c1c1c(C)nc2n1ccs2)c1ccccc1
• InChI: InChI=1S/C22H25N5S/c1-16-20(27-13-14-28-22(27)24-16)21-19(17-7-4-3-5-8-17)23-15-26(21)12-10-18-9-6-11-25(18)2/h3-5,7-8,13-15,18H,6,9-12H2,1-2H3
• InChIKey: HAIBSWOAFVAONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenylimidazole
• Synonyms: 6-methyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4518171
• LogD (pH = 7.4): 0.48473418
• Log P: 3.094299
• Molar Refractivity: 125.7065 cm^3
• Polarizability: 46.097977 Å^3
• Polar Surface Area: 38.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.83
• LOG S: -4.32
• Polar Surface Area: 38.36 Å^2
• Rotatable Bonds: 5