4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase ID: 322870
• Molecular Formular: C18H20F3N3OS
• Molecular Mass: 383.4311096
• Monoisotopic Mass: 383.12791794
• SMILES: C(c1cc(CC2OCCN(Cc3cnc(nc3)SC)C2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3OS/c1-26-17-22-9-14(10-23-17)11-24-5-6-25-16(12-24)8-13-3-2-4-15(7-13)18(19,20)21/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3
• InChIKey: CQKNTPVBYIOQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• Synonyms: 4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-[3-(trifluoromethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5182135
• LogD (pH = 7.4): 4.0182343
• Log P: 4.030385
• Molar Refractivity: 98.0559 cm^3
• Polarizability: 36.537014 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.61
• LOG S: -4.54
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4