2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(quinoxalin-6-yl)acetamide

• ChemBase ID: 452831
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc2nccnc2cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H18N6O2/c25-17(22-13-3-4-15-16(9-13)20-6-5-19-15)12-24-18(26)10-14(11-21-24)23-7-1-2-8-23/h3-6,9-11H,1-2,7-8,12H2,(H,22,25)
• InChIKey: XZPUNWOOBMSGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(quinoxalin-6-yl)acetamide
• IUPAC Traditional name: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(quinoxalin-6-yl)acetamide
• Synonyms: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-6-quinoxalinylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.681362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24617389
• LogD (pH = 7.4): 0.24621814
• Log P: 0.24624164
• Molar Refractivity: 97.8471 cm^3
• Polarizability: 37.043766 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.2
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4