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

• ChemBase ID: 694367
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1c(N2CC(CNC(=O)C(C)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O2/c1-15(2,3)14(21)16-8-11-5-6-19(10-11)12-7-13(20)18(4)17-9-12/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,21)
• InChIKey: XIIRNIQXGGIXRA-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}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• Synonyms: 2,2-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4894749
• LogD (pH = 7.4): 0.48947603
• Log P: 0.48947605
• Molar Refractivity: 83.198 cm^3
• Polarizability: 30.959517 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.35
• LOG S: -2.34
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4