{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 484290
• Molecular Formular: C17H20FN3S
• Molecular Mass: 317.4242032
• Monoisotopic Mass: 317.13619688
• SMILES: c1(ncc(CN(Cc2ccc(F)cc2)CC=C)cn1)SCC
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C17H20FN3S/c1-3-9-21(12-14-5-7-16(18)8-6-14)13-15-10-19-17(20-11-15)22-4-2/h3,5-8,10-11H,1,4,9,12-13H2,2H3
• InChIKey: ZNNQHKJDRUGEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl]prop-2-en-1-ylamine
• Synonyms: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-(4-fluorobenzyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5904436
• LogD (pH = 7.4): 3.9886653
• Log P: 4.14959
• Molar Refractivity: 92.7594 cm^3
• Polarizability: 35.02788 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.94
• LOG S: -3.87
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 8