2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N,N-dimethylacetamide

• ChemBase ID: 833766
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H20N4O2/c1-18(2)16(22)12-20-15(21)9-14(10-17-20)19(3)11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3
• InChIKey: VDHXGEOJLCIPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.681138
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4451921
• LogD (pH = 7.4): 0.44519234
• Log P: 0.44519237
• Molar Refractivity: 86.8646 cm^3
• Polarizability: 32.05758 Å^3
• Polar Surface Area: 56.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -1.98
• Polar Surface Area: 58.44 Å^2