N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 854055
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c(=O)[nH]c(cc1)c1ccccc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C18H15N5O2S/c1-11(15-9-23-18(22-15)26-10-19-23)20-16(24)13-7-8-14(21-17(13)25)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,24)(H,21,25)
• InChIKey: GBIAAXWMBBDQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5024173
• LogD (pH = 7.4): 1.5021452
• Log P: 1.5029036
• Molar Refractivity: 120.657 cm^3
• Polarizability: 36.736694 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.58
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4