N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase ID: 626278
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(NC(=O)CCC(=O)NCCNc2ncccc2C)c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C21H28N4O2/c1-14-12-16(3)20(17(4)13-14)25-19(27)8-7-18(26)22-10-11-24-21-15(2)6-5-9-23-21/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,22,26)(H,23,24)(H,25,27)
• InChIKey: MLSJDJBUKPKCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC Traditional name: N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}-N-(2,4,6-trimethylphenyl)succinamide
• Synonyms: N-mesityl-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834104
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9046732
• LogD (pH = 7.4): 2.987051
• Log P: 3.157522
• Molar Refractivity: 111.1374 cm^3
• Polarizability: 40.677216 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.58
• LOG S: -4.09
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8