N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 587509
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c12nc(cn1CCS2)CNC(=O)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H20N6O2S/c23-14(17-8-12-10-21-5-6-25-16(21)19-12)11-22-15(24)7-13(9-18-22)20-3-1-2-4-20/h7,9-10H,1-6,8,11H2,(H,17,23)
• InChIKey: OLQRDPSWRIFIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34681034
• LogD (pH = 7.4): -0.30530927
• Log P: -0.30475155
• Molar Refractivity: 97.3046 cm^3
• Polarizability: 35.988472 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.19
• LOG S: -2.12
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5