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

• ChemBase ID: 503421
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(NC(=O)CCC(=O)NCCNc2cnccc2)c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-14-11-15(2)20(16(3)12-14)24-19(26)7-6-18(25)23-10-9-22-17-5-4-8-21-13-17/h4-5,8,11-13,22H,6-7,9-10H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: YFPMDYHMJXTOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822895
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7731533
• LogD (pH = 7.4): 2.0442607
• Log P: 2.049643
• Molar Refractivity: 105.7827 cm^3
• Polarizability: 38.91289 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: 2.08
• LOG S: -3.56
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8