ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase ID: 713618
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(ncc(cn1)CN(Cc1c(OCC=C)cccc1)CC)c1ncccc1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cnc(nc1)c1ccccn1)CC
• InChI: InChI=1S/C22H24N4O/c1-3-13-27-21-11-6-5-9-19(21)17-26(4-2)16-18-14-24-22(25-15-18)20-10-7-8-12-23-20/h3,5-12,14-15H,1,4,13,16-17H2,2H3
• InChIKey: AAXPZZKRLLXJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• Synonyms: N-[2-(allyloxy)benzyl]-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3712933
• LogD (pH = 7.4): 3.873792
• Log P: 4.0937777
• Molar Refractivity: 119.1343 cm^3
• Polarizability: 42.410934 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.43
• LOG S: -3.75
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 9