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

• ChemBase ID: 670431
• Molecular Formular: C13H15N5S2
• Molecular Mass: 305.4217
• Monoisotopic Mass: 305.07688751
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2nccs2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCC1c1nccs1)C
• InChI: InChI=1S/C13H15N5S2/c1-8-10-11(17(2)16-8)15-13(20-10)18-6-3-4-9(18)12-14-5-7-19-12/h5,7,9H,3-4,6H2,1-2H3
• InChIKey: PBBNAMCKLAMVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5499446
• LogD (pH = 7.4): 2.5501916
• Log P: 2.5501947
• Molar Refractivity: 91.1619 cm^3
• Polarizability: 30.47803 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -2.96
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2