3-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}azetidin-3-yl)pyridine

• ChemBase ID: 792196
• Molecular Formular: C14H15N5S
• Molecular Mass: 285.3674
• Monoisotopic Mass: 285.10481651
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C1)c1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C14H15N5S/c1-9-12-13(18(2)17-9)16-14(20-12)19-7-11(8-19)10-4-3-5-15-6-10/h3-6,11H,7-8H2,1-2H3
• InChIKey: XXLJRWNYDREYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 3-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}azetidin-3-yl)pyridine
• Synonyms: 1,3-dimethyl-5-(3-pyridin-3-ylazetidin-1-yl)-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.7563133
• Log P: 1.7598987
• Molar Refractivity: 89.9785 cm^3
• Polarizability: 29.843224 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5523492

供应商提供(Chembridge)

• Log P: 0.93
• LOG S: -0.78
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0