N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine

• ChemBase ID: 356611
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H19N5OS2/c1-10-13-14(20(2)19-10)18-16(24-13)17-11-5-3-7-21(9-11)15(22)12-6-4-8-23-12/h4,6,8,11H,3,5,7,9H2,1-2H3,(H,17,18)
• InChIKey: KSUUTDYOGWLRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• Synonyms: 1,3-dimethyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.318391
• LogD (pH = 7.4): 2.3188956
• Log P: 2.3189023
• Molar Refractivity: 107.5547 cm^3
• Polarizability: 36.061092 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: 2.24
• LOG S: -3.75
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3