1-cyclopentanecarbonyl-N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-amine

• ChemBase ID: 573230
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1sc2c(n1)n(nc2C)C)C1CCCC1
• InChI: InChI=1S/C17H25N5OS/c1-11-14-15(21(2)20-11)19-17(24-14)18-13-7-9-22(10-8-13)16(23)12-5-3-4-6-12/h12-13H,3-10H2,1-2H3,(H,18,19)
• InChIKey: NFFKTQJYLYMEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-amine
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-amine
• Synonyms: N-[1-(cyclopentylcarbonyl)piperidin-4-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7628578
• LogD (pH = 7.4): 1.7633704
• Log P: 1.763377
• Molar Refractivity: 106.8163 cm^3
• Polarizability: 36.454643 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3