2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 613079
• Molecular Formular: C18H24N4OS2
• Molecular Mass: 376.53936
• Monoisotopic Mass: 376.13915341
• SMILES: n1c(scc1CC(=O)NCC(N1CCCC1)c1cnccc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H24N4OS2/c1-2-24-18-21-15(13-25-18)10-17(23)20-12-16(22-8-3-4-9-22)14-6-5-7-19-11-14/h5-7,11,13,16H,2-4,8-10,12H2,1H3,(H,20,23)
• InChIKey: DQKIPULUHDINGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3051784
• LogD (pH = 7.4): 2.0463808
• Log P: 2.6288776
• Molar Refractivity: 103.6369 cm^3
• Polarizability: 40.2947 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.31
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8