2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]acetamide

• ChemBase ID: 342903
• Molecular Formular: C12H18N6OS2
• Molecular Mass: 326.44092
• Monoisotopic Mass: 326.09835123
• SMILES: s1c(nnc1N)SCC(=O)NC(Cn1cncc1)C(C)C
• Canonical SMILES: O=C(NC(C(C)C)Cn1cncc1)CSc1nnc(s1)N
• InChI: InChI=1S/C12H18N6OS2/c1-8(2)9(5-18-4-3-14-7-18)15-10(19)6-20-12-17-16-11(13)21-12/h3-4,7-9H,5-6H2,1-2H3,(H2,13,16)(H,15,19)
• InChIKey: YXQRURKNZXBSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173051
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17900552
• LogD (pH = 7.4): 0.643377
• Log P: 0.7104631
• Molar Refractivity: 86.1011 cm^3
• Polarizability: 32.04916 Å^3
• Polar Surface Area: 98.72 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: 0.19
• LOG S: -3.05
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7