1,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)butyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 786934
• Molecular Formular: C15H26N6S
• Molecular Mass: 322.47214
• Monoisotopic Mass: 322.19396586
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(N1CCN(CC1)C)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H26N6S/c1-5-12(21-8-6-19(3)7-9-21)10-16-15-17-14-13(22-15)11(2)18-20(14)4/h12H,5-10H2,1-4H3,(H,16,17)
• InChIKey: FDSBVKSKSNGPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0616397
• LogD (pH = 7.4): 0.71185476
• Log P: 1.6456045
• Molar Refractivity: 103.5048 cm^3
• Polarizability: 35.32157 Å^3
• Polar Surface Area: 49.22 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: 1.53
• LOG S: -1.85
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 5