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

• ChemBase ID: 499551
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H25N5OS/c1-12-14-15(20(2)19-12)18-17(24-14)22-10-6-13(7-11-22)16(23)21-8-4-3-5-9-21/h13H,3-11H2,1-2H3
• InChIKey: DEAWKMYEMQYAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0397992
• LogD (pH = 7.4): 2.0398939
• Log P: 2.039895
• Molar Refractivity: 106.8671 cm^3
• Polarizability: 36.45492 Å^3
• Polar Surface Area: 54.26 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: 1.9
• LOG S: -3.36
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2