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

• ChemBase ID: 570165
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1c(N2CC(CNC(=O)CCC(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(CCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)4-5-15(21)17-9-13-6-7-20(11-13)14-8-16(22)19(3)18-10-14/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,17,21)
• InChIKey: XNUDJVQIFGMYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9349985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56663024
• LogD (pH = 7.4): 0.56663185
• Log P: 0.5666319
• Molar Refractivity: 87.8731 cm^3
• Polarizability: 32.795654 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.36
• LOG S: -1.74
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6