2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-ethyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase ID: 568890
• Molecular Formular: C13H17N5OS2
• Molecular Mass: 323.43698
• Monoisotopic Mass: 323.08745219
• SMILES: s1c(nnc1N)SCC(=O)N(CCc1ncccc1)CC
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)N)CCc1ccccn1
• InChI: InChI=1S/C13H17N5OS2/c1-2-18(8-6-10-5-3-4-7-15-10)11(19)9-20-13-17-16-12(14)21-13/h3-5,7H,2,6,8-9H2,1H3,(H2,14,16)
• InChIKey: PZXNAUJHCXREFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-ethyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-ethyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-ethyl-N-(2-pyridin-2-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8612608
• LogD (pH = 7.4): 0.9046508
• Log P: 0.9052353
• Molar Refractivity: 87.0244 cm^3
• Polarizability: 32.456406 Å^3
• Polar Surface Area: 85.0 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: 0.34
• LOG S: -1.86
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 7