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

• ChemBase ID: 355123
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H26N6O2/c1-16-5-4-6-18(22-16)24-9-11-25(12-10-24)20(28)15-26-19(27)13-17(14-21-26)23-7-2-3-8-23/h4-6,13-14H,2-3,7-12,15H2,1H3
• InChIKey: JGXWNNHCNSXTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590927
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1375828
• LogD (pH = 7.4): 0.16744706
• Log P: 0.37291175
• Molar Refractivity: 109.0897 cm^3
• Polarizability: 39.997005 Å^3
• Polar Surface Area: 72.35 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: 0.19
• LOG S: -3.46
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 4