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

• ChemBase ID: 645870
• Molecular Formular: C18H23N7O2S
• Molecular Mass: 401.48592
• Monoisotopic Mass: 401.16339401
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H23N7O2S/c1-13-22-25-11-14(21-18(25)28-13)5-6-19-16(26)12-24-17(27)9-15(10-20-24)23-7-3-2-4-8-23/h9-11H,2-8,12H2,1H3,(H,19,26)
• InChIKey: VOPWQWUGLWGVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759586
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3195639
• LogD (pH = 7.4): 0.3228412
• Log P: 0.32288316
• Molar Refractivity: 128.2789 cm^3
• Polarizability: 39.485424 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.48
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 6