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

• ChemBase ID: 554567
• Molecular Formular: C12H17N5OS
• Molecular Mass: 279.36128
• Monoisotopic Mass: 279.11538119
• SMILES: c12c(c(nn2C)C)sc(n1)NCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H17N5OS/c1-8-10-11(16(2)15-8)14-12(19-10)13-5-7-17-6-3-4-9(17)18/h3-7H2,1-2H3,(H,13,14)
• InChIKey: IKFNCERTOWQLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31275162
• LogD (pH = 7.4): 0.31327805
• Log P: 0.3132848
• Molar Refractivity: 85.6784 cm^3
• Polarizability: 28.00541 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -1.97
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4