2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase ID: 584982
• Molecular Formular: C15H23N7OS2
• Molecular Mass: 381.51942
• Monoisotopic Mass: 381.14055039
• SMILES: n12c(cc(n1)CNC(=O)CSc1sc(nn1)N)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C15H23N7OS2/c1-10(2)7-21-3-4-22-12(8-21)5-11(20-22)6-17-13(23)9-24-15-19-18-14(16)25-15/h5,10H,3-4,6-9H2,1-2H3,(H2,16,18)(H,17,23)
• InChIKey: VLWIQGUSWDJKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179933
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8402795
• LogD (pH = 7.4): -0.071983844
• Log P: 0.66744715
• Molar Refractivity: 113.9354 cm^3
• Polarizability: 38.265217 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.47
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 7