2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase ID: 621881
• Molecular Formular: C12H18N6OS2
• Molecular Mass: 326.44092
• Monoisotopic Mass: 326.09835123
• SMILES: s1c(nnc1N)SCC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C12H18N6OS2/c1-8(2)5-18-7-14-3-9(18)4-15-10(19)6-20-12-17-16-11(13)21-12/h3,7-8H,4-6H2,1-2H3,(H2,13,16)(H,15,19)
• InChIKey: HPICGBOLMJIEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.297271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.01816342
• LogD (pH = 7.4): 0.4609181
• Log P: 0.49344942
• Molar Refractivity: 86.832 cm^3
• Polarizability: 31.97004 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: -0.03
• LOG S: -2.86
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7