2,2-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide

• ChemBase ID: 379307
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1c(N2CC(CNC(=O)C(CC)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CCC(C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-5-16(2,3)15(22)17-9-12-6-7-20(11-12)13-8-14(21)19(4)18-10-13/h8,10,12H,5-7,9,11H2,1-4H3,(H,17,22)
• InChIKey: MJNKBAISVJKFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide
• Synonyms: 2,2-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.833439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93404335
• LogD (pH = 7.4): 0.9340447
• Log P: 0.9340447
• Molar Refractivity: 87.799 cm^3
• Polarizability: 32.795654 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.18
• LOG S: -2.9
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5