1-[2-({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one

• ChemBase ID: 752417
• Molecular Formular: C15H24N4OS
• Molecular Mass: 308.44226
• Monoisotopic Mass: 308.16708241
• SMILES: N1(C(=O)CCCC1)CCN(Cc1cnc(nc1)SCC)C
• Canonical SMILES: CCSc1ncc(cn1)CN(CCN1CCCCC1=O)C
• InChI: InChI=1S/C15H24N4OS/c1-3-21-15-16-10-13(11-17-15)12-18(2)8-9-19-7-5-4-6-14(19)20/h10-11H,3-9,12H2,1-2H3
• InChIKey: ASVCTAKPAVWCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one
• IUPAC Traditional name: 1-[2-({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one
• Synonyms: 1-{2-[{[2-(ethylthio)pyrimidin-5-yl]methyl}(methyl)amino]ethyl}piperidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -2.87

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18352586
• LogD (pH = 7.4): 1.275226
• Log P: 1.4682759
• Molar Refractivity: 88.5543 cm^3
• Polarizability: 33.875385 Å^3
• Polar Surface Area: 49.33 Å^2