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

• ChemBase ID: 705258
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H19N5OS/c1-9-11-12(17(2)16-9)15-13(20-11)14-6-4-8-18-7-3-5-10(18)19/h3-8H2,1-2H3,(H,14,15)
• InChIKey: FFOCFBYEWWUREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 90.5438 cm^3
• Polarizability: 29.836712 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.101152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37270346
• LogD (pH = 7.4): 0.37323773
• Log P: 0.37324455

供应商提供(Chembridge)

• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.26