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

• ChemBase ID: 464886
• Molecular Formular: C13H17N5OS2
• Molecular Mass: 323.43698
• Monoisotopic Mass: 323.08745219
• SMILES: s1c(nnc1N)SCC(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCCCc1ccccn1
• InChI: InChI=1S/C13H17N5OS2/c14-12-17-18-13(21-12)20-9-11(19)16-8-4-2-6-10-5-1-3-7-15-10/h1,3,5,7H,2,4,6,8-9H2,(H2,14,17)(H,16,19)
• InChIKey: JRTCCAZAXLUEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72536635
• LogD (pH = 7.4): 1.0514642
• Log P: 1.0579811
• Molar Refractivity: 86.7351 cm^3
• Polarizability: 32.38423 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -1.82
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 8