5-(dimethylamino)-2-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 523323
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-22(2)16-10-18(25)24(21-11-16)13-19(26)23-9-5-7-17(12-23)27-14-15-6-3-4-8-20-15/h3-4,6,8,10-11,17H,5,7,9,12-14H2,1-2H3
• InChIKey: OZYKUXXPUGVKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59089
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.28055868
• LogD (pH = 7.4): -0.27252266
• Log P: -0.27241915
• Molar Refractivity: 102.4402 cm^3
• Polarizability: 38.516666 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.05
• LOG S: -1.02
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6