(1r,4r)-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)cyclohexan-1-ol

• ChemBase ID: 673723
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H18N4OS/c1-7-10-11(16(2)15-7)14-12(18-10)13-8-3-5-9(17)6-4-8/h8-9,17H,3-6H2,1-2H3,(H,13,14)/t8-,9-
• InChIKey: SXSSGGHIWZUHMI-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)cyclohexan-1-ol
• Synonyms: trans-4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.252776
• LogD (pH = 7.4): 1.2532884
• Log P: 1.253295
• Molar Refractivity: 83.1765 cm^3
• Polarizability: 27.392881 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.44
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2