5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]pyrrolidin-2-one

• ChemBase ID: 764131
• Molecular Formular: C11H15N5OS
• Molecular Mass: 265.3347
• Monoisotopic Mass: 265.09973113
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H15N5OS/c1-6-9-10(16(2)15-6)14-11(18-9)12-5-7-3-4-8(17)13-7/h7H,3-5H2,1-2H3,(H,12,14)(H,13,17)
• InChIKey: AXNKKAQCCZIEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14884436
• LogD (pH = 7.4): 0.14936896
• Log P: 0.14937581
• Molar Refractivity: 80.4519 cm^3
• Polarizability: 26.175882 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.61
• LOG S: -1.93
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3