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

• ChemBase ID: 729192
• Molecular Formular: C16H21N5S2
• Molecular Mass: 347.50144
• Monoisotopic Mass: 347.1238377
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C16H21N5S2/c1-11-14-15(20(2)19-11)18-16(23-14)17-12-5-7-21(8-6-12)10-13-4-3-9-22-13/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18)
• InChIKey: HUHLYWCCUDSRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.1217177E-4
• LogD (pH = 7.4): 1.7677383
• Log P: 2.5049036
• Molar Refractivity: 107.4464 cm^3
• Polarizability: 36.525448 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.18
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4