2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 861883
• Molecular Formular: C15H20N6OS2
• Molecular Mass: 364.4889
• Monoisotopic Mass: 364.11400129
• SMILES: s1c(nnc1N)SCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H20N6OS2/c1-10-7-12(8-11(2)17-10)20-3-5-21(6-4-20)13(22)9-23-15-19-18-14(16)24-15/h7-8H,3-6,9H2,1-2H3,(H2,16,18)
• InChIKey: MVMBTXJHCLHZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 5-({2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45042
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4049555
• LogD (pH = 7.4): -1.1056241
• Log P: 0.5064497
• Molar Refractivity: 99.2176 cm^3
• Polarizability: 36.412086 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.27
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4