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

• ChemBase ID: 544966
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCCN(C1)Cc1cccnc1)C
• InChI: InChI=1S/C17H22N6S/c1-12-15-16(22(2)21-12)20-17(24-15)19-14-6-4-8-23(11-14)10-13-5-3-7-18-9-13/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: GKZIJJMBNYEGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47702292
• LogD (pH = 7.4): 1.2612703
• Log P: 1.8317528
• Molar Refractivity: 108.1788 cm^3
• Polarizability: 36.96262 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -0.93
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4