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

• ChemBase ID: 606352
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H19N5OS/c1-4-5-18-7-9(6-10(18)19)14-13-15-12-11(20-13)8(2)16-17(12)3/h9H,4-7H2,1-3H3,(H,14,15)
• InChIKey: XYDZUQTVKZQYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.802211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9632128
• LogD (pH = 7.4): 0.9637144
• Log P: 0.96372104
• Molar Refractivity: 89.8662 cm^3
• Polarizability: 29.836823 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: 1.46
• LOG S: -2.59
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4