2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase ID: 587665
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1sc(nc1C)N)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)Cc1sc(nc1C)N
• InChI: InChI=1S/C17H22N6O2S/c1-11-14(26-17(18)19-11)9-15(24)22-6-7-23-12(10-22)8-13(20-23)16(25)21-4-2-3-5-21/h8H,2-7,9-10H2,1H3,(H2,18,19)
• InChIKey: MUWLRQJJKZQKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• Synonyms: 4-methyl-5-{2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.838005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03720608
• LogD (pH = 7.4): 0.019010533
• Log P: 0.019779617
• Molar Refractivity: 110.2042 cm^3
• Polarizability: 36.67117 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.33
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 3