6-{3-oxo-3-[4-(quinazolin-4-yl)piperazin-1-yl]propyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 839065
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H20N6O2/c26-17-7-5-14(22-23-17)6-8-18(27)24-9-11-25(12-10-24)19-15-3-1-2-4-16(15)20-13-21-19/h1-5,7,13H,6,8-12H2,(H,23,26)
• InChIKey: KJLLZSAVTJURFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-oxo-3-[4-(quinazolin-4-yl)piperazin-1-yl]propyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-oxo-3-[4-(quinazolin-4-yl)piperazin-1-yl]propyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-oxo-3-[4-(4-quinazolinyl)-1-piperazinyl]propyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8864084
• LogD (pH = 7.4): 0.95167965
• Log P: 0.95288867
• Molar Refractivity: 102.5509 cm^3
• Polarizability: 38.88953 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: -0.28
• LOG S: -2.93
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4