N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 509481
• Molecular Formular: C17H16N6O2S
• Molecular Mass: 368.41294
• Monoisotopic Mass: 368.10554478
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)Cn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H16N6O2S/c1-11-21-23-9-13(20-17(23)26-11)6-7-18-15(24)10-22-16(25)14-5-3-2-4-12(14)8-19-22/h2-5,8-9H,6-7,10H2,1H3,(H,18,24)
• InChIKey: PWCJFCDQROYQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0804585
• LogD (pH = 7.4): 1.0837139
• Log P: 1.0837556
• Molar Refractivity: 118.6593 cm^3
• Polarizability: 35.779457 Å^3
• Polar Surface Area: 91.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.25
• Polar Surface Area: 94.18 Å^2
• Rotatable Bonds: 5