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

• ChemBase ID: 505893
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: n1c(onc1COC)c1cnc(NC(Cc2sccc2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NC(Cc1cccs1)C
• InChI: InChI=1S/C16H18N4O2S/c1-11(8-13-4-3-7-23-13)18-14-6-5-12(9-17-14)16-19-15(10-21-2)20-22-16/h3-7,9,11H,8,10H2,1-2H3,(H,17,18)
• InChIKey: JRBMJULJUUNPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(thiophen-2-yl)propan-2-yl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(thiophen-2-yl)propan-2-yl]pyridin-2-amine
• Synonyms: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(2-thienyl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.261238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.28242
• LogD (pH = 7.4): 3.3966815
• Log P: 3.3983626
• Molar Refractivity: 101.9906 cm^3
• Polarizability: 34.04348 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.42
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6