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

• ChemBase ID: 833939
• Molecular Formular: C13H19N5O2S
• Molecular Mass: 309.38726
• Monoisotopic Mass: 309.12594587
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H19N5O2S/c1-8-11-12(17(2)16-8)15-13(21-11)14-9-6-10(19)18(7-9)4-5-20-3/h9H,4-7H2,1-3H3,(H,14,15)
• InChIKey: WPKBXLYGDAGENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.802158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.036906935
• LogD (pH = 7.4): 0.03740859
• Log P: 0.037415158
• Molar Refractivity: 91.6371 cm^3
• Polarizability: 30.568521 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.8
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5