3-benzyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase ID: 862039
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: N1(C(C(=O)NCC1)Cc1ccccc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C17H20N4OS/c1-23-17-19-10-14(11-20-17)12-21-8-7-18-16(22)15(21)9-13-5-3-2-4-6-13/h2-6,10-11,15H,7-9,12H2,1H3,(H,18,22)
• InChIKey: QLTYLGRQXRVMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one
• Synonyms: 3-benzyl-4-{[2-(methylthio)pyrimidin-5-yl]methyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.584832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9200959
• LogD (pH = 7.4): 2.2403312
• Log P: 2.2464178
• Molar Refractivity: 93.9173 cm^3
• Polarizability: 36.10141 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.55
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5