5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine

• ChemBase ID: 563044
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: n1c(noc1c1cnc(NC2CCSC2)cc1)C1CC1
• Canonical SMILES: C1SCC(C1)Nc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C14H16N4OS/c1-2-9(1)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,1-2,5-6,8H2,(H,15,16)
• InChIKey: JPKKJBSXQYHWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.722963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4980013
• LogD (pH = 7.4): 2.6109962
• Log P: 2.6126559
• Molar Refractivity: 91.8914 cm^3
• Polarizability: 30.379759 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: 1.99
• LOG S: -4.71
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4