2-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 351436
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H21N7O2S/c1-21(2)17(26)23-3-4-24-14(11-23)7-12(20-24)9-18-15(25)8-13-10-22-5-6-27-16(22)19-13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,25)
• InChIKey: RZBQMOQTCHTMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5155938
• LogD (pH = 7.4): -0.50221187
• Log P: -0.50203824
• Molar Refractivity: 123.3532 cm^3
• Polarizability: 37.874302 Å^3
• Polar Surface Area: 87.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -3.27
• Polar Surface Area: 87.77 Å^2
• Rotatable Bonds: 4