5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[2-(methylsulfanyl)ethyl]pyridin-2-amine

• ChemBase ID: 687737
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCCSC)cc1
• Canonical SMILES: CSCCNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-23-10-9-18-15-8-7-14(12-19-15)17-20-16(21-22-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3,(H,18,19)
• InChIKey: IEBKSEHBCFBOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[2-(methylsulfanyl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[2-(methylsulfanyl)ethyl]pyridin-2-amine
• Synonyms: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[2-(methylthio)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.689413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7353132
• LogD (pH = 7.4): 3.8562703
• Log P: 3.8580654
• Molar Refractivity: 106.5983 cm^3
• Polarizability: 35.89549 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -5.44
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6