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

• ChemBase ID: 596179
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H18N4O2S/c1-8(12(21)10-4-6-11(20)7-5-10)16-15-17-14-13(22-15)9(2)18-19(14)3/h4-8,12,20-21H,1-3H3,(H,16,17)/t8-,12-/m1/s1
• InChIKey: CMVFOHRMSJNYII-PRHODGIISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471333
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0473418
• LogD (pH = 7.4): 2.0442364
• Log P: 2.047891
• Molar Refractivity: 97.4676 cm^3
• Polarizability: 32.78437 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.99
• LOG S: -2.64
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4