5,6-dimethyl-2-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 449157
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14-5-4-6-20-17(14)12-22-7-9-23(10-8-22)19(26)13-24-18(25)11-15(2)16(3)21-24/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: ZTCOZWKHPBWPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5,6-dimethyl-2-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyridazin-3-one
• Synonyms: 5,6-dimethyl-2-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590865
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16323806
• LogD (pH = 7.4): 0.37563136
• Log P: 0.3895353
• Molar Refractivity: 100.4162 cm^3
• Polarizability: 38.112263 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.37
• LOG S: -1.49
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4