5-(4-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 772149
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2nc(ncc2CC)C)CC1)C
• Canonical SMILES: CCc1cnc(nc1NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N6O/c1-4-15-11-19-13(2)22-18(15)20-10-14-5-7-24(8-6-14)16-9-17(25)23(3)21-12-16/h9,11-12,14H,4-8,10H2,1-3H3,(H,19,20,22)
• InChIKey: ZHXPBVRRATWLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methylpyridazin-3-one
• Synonyms: 5-(4-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97153634
• LogD (pH = 7.4): 1.6999449
• Log P: 1.7257066
• Molar Refractivity: 102.329 cm^3
• Polarizability: 36.68656 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.82
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5