5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide

• ChemBase ID: 488858
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1c(N2CC(CNC(=O)CCCC(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(CCCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)5-4-6-16(22)18-10-14-7-8-21(12-14)15-9-17(23)20(3)19-11-15/h9,11,13-14H,4-8,10,12H2,1-3H3,(H,18,22)
• InChIKey: PQMJNZYCGMTGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide
• IUPAC Traditional name: 5-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide
• Synonyms: 5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}hexanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.974144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.011199
• LogD (pH = 7.4): 1.0112005
• Log P: 1.0112005
• Molar Refractivity: 92.4741 cm^3
• Polarizability: 34.632793 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7