(2S)-2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-4-methylpentan-1-ol

• ChemBase ID: 696619
• Molecular Formular: C12H20N4OS
• Molecular Mass: 268.3784
• Monoisotopic Mass: 268.13578228
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](Nc1sc2c(n1)n(nc2C)C)CC(C)C
• InChI: InChI=1S/C12H20N4OS/c1-7(2)5-9(6-17)13-12-14-11-10(18-12)8(3)15-16(11)4/h7,9,17H,5-6H2,1-4H3,(H,13,14)/t9-/m0/s1
• InChIKey: IGBXCHAQQGFCHU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-4-methylpentan-1-ol
• IUPAC Traditional name: (2S)-2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-4-methylpentan-1-ol
• Synonyms: (2S)-2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-4-methylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.820821
• LogD (pH = 7.4): 1.8213196
• Log P: 1.8213261
• Molar Refractivity: 84.8775 cm^3
• Polarizability: 28.11141 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.12
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5