2-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 324277
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: n1c(noc1CN1Cc2c(scc2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H14N4OS/c1-2-6-16-12(3-1)15-17-14(20-18-15)10-19-7-4-13-11(9-19)5-8-21-13/h1-3,5-6,8H,4,7,9-10H2
• InChIKey: FFIPZUVLKJWGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 2-(5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 5-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0011725
• LogD (pH = 7.4): 3.0144863
• Log P: 3.0695145
• Molar Refractivity: 92.3485 cm^3
• Polarizability: 31.160028 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -1.95
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3