2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase ID: 482896
• Molecular Formular: C13H17N5O2S2
• Molecular Mass: 339.43638
• Monoisotopic Mass: 339.08236681
• SMILES: s1c(nnc1N)SCC(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C13H17N5O2S2/c1-9-4-2-5-11(20)18(9)7-3-6-15-10(19)8-21-13-17-16-12(14)22-13/h2,4-5H,3,6-8H2,1H3,(H2,14,16)(H,15,19)
• InChIKey: MBMXONYHDSEUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16949023
• LogD (pH = 7.4): -0.16948864
• Log P: -0.16948856
• Molar Refractivity: 92.4037 cm^3
• Polarizability: 33.015984 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -2.02
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 7