N'-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)butanediamide

• ChemBase ID: 834064
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)CCC(=O)N)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)CCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-22(13-14-6-3-2-4-7-14)18-15(8-5-11-20-18)12-21-17(24)10-9-16(19)23/h2-8,11H,9-10,12-13H2,1H3,(H2,19,23)(H,21,24)
• InChIKey: SXBMCGFBQFRWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)butanediamide
• IUPAC Traditional name: N'-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)succinamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.233158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.456496
• LogD (pH = 7.4): 1.1214002
• Log P: 1.1450831
• Molar Refractivity: 93.8885 cm^3
• Polarizability: 35.465214 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.62
• LOG S: -2.11
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 8