1,3-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 461397
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C18H24N6S/c1-13-16-17(23(2)22-13)21-18(25-16)20-12-15(14-7-6-8-19-11-14)24-9-4-3-5-10-24/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: RPVYQBWMWDKTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25590882
• LogD (pH = 7.4): 1.5147139
• Log P: 2.2763214
• Molar Refractivity: 112.7798 cm^3
• Polarizability: 38.80216 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -1.72
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5