2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 749336
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)Nc1sc(nn1)CC
• Canonical SMILES: CCc1nnc(s1)NC(=O)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N6O2S/c1-3-16-21-22-18(27-16)20-15(25)12-24-17(26)9-14(10-19-24)23(2)11-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3,(H,20,22,25)
• InChIKey: XKJGLDDOWIZFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• Synonyms: 2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.245673
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5219727
• LogD (pH = 7.4): 1.5213908
• Log P: 1.5219814
• Molar Refractivity: 107.3984 cm^3
• Polarizability: 38.539833 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.92
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7