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

• ChemBase ID: 516839
• Molecular Formular: C18H23N3S
• Molecular Mass: 313.46032
• Monoisotopic Mass: 313.16126875
• SMILES: c1(ncc(CN(Cc2c(C)cccc2)CC=C)cn1)SCC
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C18H23N3S/c1-4-10-21(14-17-9-7-6-8-15(17)3)13-16-11-19-18(20-12-16)22-5-2/h4,6-9,11-12H,1,5,10,13-14H2,2-3H3
• InChIKey: IFJMBMSWIONLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.587066
• LogD (pH = 7.4): 4.1989436
• Log P: 4.52031
• Molar Refractivity: 97.5842 cm^3
• Polarizability: 37.18498 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: 4.24
• LOG S: -4.1
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 8