N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 558943
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H15N5O2S/c1-11(14-9-21-6-7-25-17(21)20-14)19-15(23)10-22-16(24)13-5-3-2-4-12(13)8-18-22/h2-9,11H,10H2,1H3,(H,19,23)
• InChIKey: ALOWXOHNEBPHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.564988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2945298
• LogD (pH = 7.4): 1.3028857
• Log P: 1.3029959
• Molar Refractivity: 105.9164 cm^3
• Polarizability: 34.86103 Å^3
• Polar Surface Area: 79.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.3
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 4