[2,4,6-trimethyl-3-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl]methyl acetate

• ChemBase ID: 421600
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(c(cc(c1CNCCNC(=O)c1ccncc1)C)C)COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCCNC(=O)c1ccncc1)C
• InChI: InChI=1S/C21H27N3O3/c1-14-11-15(2)20(13-27-17(4)25)16(3)19(14)12-23-9-10-24-21(26)18-5-7-22-8-6-18/h5-8,11,23H,9-10,12-13H2,1-4H3,(H,24,26)
• InChIKey: XEGSYCHJWVBYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl]methyl acetate
• IUPAC Traditional name: [2,4,6-trimethyl-3-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl]methyl acetate
• Synonyms: 3-({[2-(isonicotinoylamino)ethyl]amino}methyl)-2,4,6-trimethylbenzyl acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1571245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6711811
• LogD (pH = 7.4): 0.74459857
• Log P: 2.4039993
• Molar Refractivity: 106.3042 cm^3
• Polarizability: 40.482533 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -4.46
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9