5-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 403750
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c1c(=O)n(ncc1N1CCN(c2cc(ncn2)CC)CC1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H20N6O/c1-3-12-8-14(17-11-16-12)21-6-4-20(5-7-21)13-9-15(22)19(2)18-10-13/h8-11H,3-7H2,1-2H3
• InChIKey: NDKJVFRJXRALCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
• Synonyms: 5-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3937972
• LogD (pH = 7.4): 0.8333981
• Log P: 0.8434194
• Molar Refractivity: 87.2966 cm^3
• Polarizability: 31.249872 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -2.72
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3