2-(methylsulfanyl)-5-({3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase ID: 696432
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1c(noc1C1CN(Cc2cnc(nc2)SC)CCC1)c1cnccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6OS/c1-26-18-20-8-13(9-21-18)11-24-7-3-5-15(12-24)17-22-16(23-25-17)14-4-2-6-19-10-14/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3
• InChIKey: FMFIKSVRLPGBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-({3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-({3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• Synonyms: 2-(methylthio)-5-{[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4850883
• LogD (pH = 7.4): 2.21694
• Log P: 2.730195
• Molar Refractivity: 113.9231 cm^3
• Polarizability: 39.311447 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.12
• LOG S: -2.69
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 5