2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

• ChemBase ID: 545432
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CC1OCCOC1)C
• Canonical SMILES: O=C(N(CC1COCCO1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H22N4O4/c1-16(2)11-6-13(19)18(15-7-11)9-14(20)17(3)8-12-10-21-4-5-22-12/h6-7,12H,4-5,8-10H2,1-3H3
• InChIKey: ZRKSUELXXNSBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622726
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4849899
• LogD (pH = 7.4): -1.4849896
• Log P: -1.4849896
• Molar Refractivity: 82.0402 cm^3
• Polarizability: 30.586853 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -2.01
• LOG S: -1.05
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5