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

• ChemBase ID: 396575
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H25N5OS/c1-12-15-16(20(2)19-12)18-17(24-15)22-10-4-3-6-13(22)8-11-21-9-5-7-14(21)23/h13H,3-11H2,1-2H3
• InChIKey: PJSBIWRNDKCLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9185518
• LogD (pH = 7.4): 1.9186423
• Log P: 1.9186435
• Molar Refractivity: 106.5908 cm^3
• Polarizability: 36.454994 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -3.05
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4