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

• ChemBase ID: 588550
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: n12c(cc(n1)CNC(=O)Cc1n3c(=NCC3)sc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1csc2=NCCn12)C
• InChI: InChI=1S/C18H26N6OS/c1-13(2)10-22-5-6-24-15(11-22)7-14(21-24)9-20-17(25)8-16-12-26-18-19-3-4-23(16)18/h7,12-13H,3-6,8-11H2,1-2H3,(H,20,25)
• InChIKey: ZFXPQKRIIOOPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.047851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6053088
• LogD (pH = 7.4): -0.22233813
• Log P: 0.53494024
• Molar Refractivity: 116.9736 cm^3
• Polarizability: 39.94379 Å^3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -3.08
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 6