{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase ID: 351454
• Molecular Formular: C17H22FN3OS
• Molecular Mass: 335.4394832
• Monoisotopic Mass: 335.14676156
• SMILES: c1(ncc(CN(Cc2c(F)cccc2)CCOC)cn1)SCC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C17H22FN3OS/c1-3-23-17-19-10-14(11-20-17)12-21(8-9-22-2)13-15-6-4-5-7-16(15)18/h4-7,10-11H,3,8-9,12-13H2,1-2H3
• InChIKey: DYVRELMPCNFWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC Traditional name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-fluorophenyl)methyl](2-methoxyethyl)amine
• Synonyms: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-(2-fluorobenzyl)-2-methoxyethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3288198
• LogD (pH = 7.4): 3.3195736
• Log P: 3.3713648
• Molar Refractivity: 94.6402 cm^3
• Polarizability: 35.965424 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -3.39
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 9