5-(dimethylamino)-2-[2-(morpholin-4-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 340318
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c1c(=O)n(ncc1N(C)C)CCN1CCOCC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCN1CCOCC1)C
• InChI: InChI=1S/C12H20N4O2/c1-14(2)11-9-12(17)16(13-10-11)4-3-15-5-7-18-8-6-15/h9-10H,3-8H2,1-2H3
• InChIKey: VEFRQAJBHSQDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-[2-(morpholin-4-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-[2-(morpholin-4-yl)ethyl]pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-[2-(4-morpholinyl)ethyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2508084
• LogD (pH = 7.4): -0.61627954
• Log P: -0.59752953
• Molar Refractivity: 71.6454 cm^3
• Polarizability: 26.447653 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.4
• LOG S: -2.01
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4