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

• ChemBase ID: 643194
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(c(c(cc1C)C)COC(=O)C)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CN(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13-9-14(2)19(11-25-17(5)24)15(3)18(13)10-23(6)16(4)20-7-8-21-12-22-20/h7-9,12,16H,10-11H2,1-6H3
• InChIKey: LQDXFBBRGXPAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.9403 cm^3
• Polarizability: 38.59759 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7240641
• LogD (pH = 7.4): 3.2986796
• Log P: 3.5798812

供应商提供(Chembridge)

• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -3.04