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

• ChemBase ID: 656336
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CN(C(=O)C1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H19N5OS/c1-8-12-13(18(2)17-8)16-14(21-12)15-6-9-5-11(20)19(7-9)10-3-4-10/h9-10H,3-7H2,1-2H3,(H,15,16)
• InChIKey: ZOILMODBTPXFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43826303
• LogD (pH = 7.4): 0.43879548
• Log P: 0.43880227
• Molar Refractivity: 92.8988 cm^3
• Polarizability: 30.9528 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: 0.94
• LOG S: -2.23
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4