N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 653819
• Molecular Formular: C12H15N5OS3
• Molecular Mass: 341.4754
• Monoisotopic Mass: 341.04387313
• SMILES: s1c(nnc1C)SCCCNC(=O)CSc1ncccn1
• Canonical SMILES: O=C(CSc1ncccn1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C12H15N5OS3/c1-9-16-17-12(21-9)19-7-3-6-13-10(18)8-20-11-14-4-2-5-15-11/h2,4-5H,3,6-8H2,1H3,(H,13,18)
• InChIKey: CBEIKPAXGAARBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-(pyrimidin-2-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.232706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9085352
• LogD (pH = 7.4): 0.90860116
• Log P: 0.90860206
• Molar Refractivity: 89.386 cm^3
• Polarizability: 33.45712 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.03
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 8