4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-phenylmorpholine

• ChemBase ID: 864937
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c12nc(sc1c(nn2C)C)N1CC(OCC1)c1ccccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCOC(C1)c1ccccc1)C
• InChI: InChI=1S/C16H18N4OS/c1-11-14-15(19(2)18-11)17-16(22-14)20-8-9-21-13(10-20)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
• InChIKey: BWMYVFMCRJVPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-phenylmorpholine
• IUPAC Traditional name: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-phenylmorpholine
• Synonyms: 1,3-dimethyl-5-(2-phenylmorpholin-4-yl)-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0416584
• LogD (pH = 7.4): 3.0417473
• Log P: 3.0417485
• Molar Refractivity: 98.0849 cm^3
• Polarizability: 33.346024 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.55
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2