2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide

• ChemBase ID: 443136
• Molecular Formular: C13H18N6OS2
• Molecular Mass: 338.45162
• Monoisotopic Mass: 338.09835123
• SMILES: s1c(nnc1N)SCC(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C13H18N6OS2/c1-9-3-4-10(17-7-9)15-5-2-6-16-11(20)8-21-13-19-18-12(14)22-13/h3-4,7H,2,5-6,8H2,1H3,(H2,14,18)(H,15,17)(H,16,20)
• InChIKey: CKIMICHEABBEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256367
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.49514407
• LogD (pH = 7.4): 0.57711893
• Log P: 0.72413117
• Molar Refractivity: 93.0922 cm^3
• Polarizability: 33.542698 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.98
• LOG S: -2.51
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 8