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

• ChemBase ID: 317847
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H18N4OS/c1-8-10-11(15(2)14-8)13-12(18-10)16-6-3-4-9(16)5-7-17/h9,17H,3-7H2,1-2H3
• InChIKey: NGIDLCBOIPKYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3113394
• LogD (pH = 7.4): 1.3114299
• Log P: 1.3114309
• Molar Refractivity: 83.0965 cm^3
• Polarizability: 27.393232 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.65
• LOG S: -1.7
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3