4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 552697
• Molecular Formular: C15H23N5S2
• Molecular Mass: 337.50662
• Monoisotopic Mass: 337.13948776
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C15H23N5S2/c1-11-13-14(18(2)17-11)16-15(22-13)20-5-3-12(4-6-20)19-7-9-21-10-8-19/h12H,3-10H2,1-2H3
• InChIKey: XJUWBMJVCWENSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.67832345
• LogD (pH = 7.4): 1.0926654
• Log P: 1.8639736
• Molar Refractivity: 105.5388 cm^3
• Polarizability: 36.13356 Å^3
• Polar Surface Area: 37.19 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: 1.83
• LOG S: -2.22
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2