[2,4,6-trimethyl-3-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate

• ChemBase ID: 399209
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(c(cc(c1COC(=O)C)C)C)CNC(Cc1nccnc1)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNC(Cc1nccnc1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13-8-14(2)20(12-25-17(5)24)16(4)19(13)11-23-15(3)9-18-10-21-6-7-22-18/h6-8,10,15,23H,9,11-12H2,1-5H3
• InChIKey: TXRWUGWFZVPISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate
• IUPAC Traditional name: [2,4,6-trimethyl-3-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate
• Synonyms: 2,4,6-trimethyl-3-{[(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}benzyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4183985
• LogD (pH = 7.4): 0.5852391
• Log P: 2.7698224
• Molar Refractivity: 99.2918 cm^3
• Polarizability: 38.51962 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -2.92
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8