2-(butylsulfanyl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 501009
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1(noc(c1)C)C1N(Cc2cnc(nc2)SCCCC)CCCC1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C18H26N4OS/c1-3-4-9-24-18-19-11-15(12-20-18)13-22-8-6-5-7-17(22)16-10-14(2)23-21-16/h10-12,17H,3-9,13H2,1-2H3
• InChIKey: DRADBHBDYDRTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(butylsulfanyl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-(butylthio)-5-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.352287
• LogD (pH = 7.4): 3.9346955
• Log P: 3.9506307
• Molar Refractivity: 100.4621 cm^3
• Polarizability: 38.161926 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.9
• LOG S: -3.19
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7