N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 659176
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCc1csc2=NCCn12
• InChI: InChI=1S/C18H16N4O2S/c23-16(20-10-13-11-25-18-19-8-9-22(13)18)14-6-7-15(21-17(14)24)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,20,23)(H,21,24)
• InChIKey: NIQGQGYGBPNACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16952805
• LogD (pH = 7.4): 0.3677805
• Log P: 0.38244757
• Molar Refractivity: 100.8341 cm^3
• Polarizability: 36.961926 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -2.24
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4