5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine

• ChemBase ID: 326013
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1c(onc1C(C)C)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NC1CSCC1)C
• InChI: InChI=1S/C14H18N4OS/c1-9(2)13-17-14(19-18-13)10-3-4-12(15-7-10)16-11-5-6-20-8-11/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,15,16)
• InChIKey: KENYMVQDSKZNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine
• Synonyms: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-3-thienyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.72333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9684272
• LogD (pH = 7.4): 3.0814304
• Log P: 3.0830903
• Molar Refractivity: 93.6936 cm^3
• Polarizability: 31.103954 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.78
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3