3-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 727123
• Molecular Formular: C15H19N3S
• Molecular Mass: 273.39646
• Monoisotopic Mass: 273.12996862
• SMILES: c1(sc(nc1CC)C)CN1CC(C1)c1cnccc1
• Canonical SMILES: CCc1nc(sc1CN1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C15H19N3S/c1-3-14-15(19-11(2)17-14)10-18-8-13(9-18)12-5-4-6-16-7-12/h4-7,13H,3,8-10H2,1-2H3
• InChIKey: IGOZBHGUDQRMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 3-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.588289
• LogD (pH = 7.4): 1.1922027
• Log P: 1.9447354
• Molar Refractivity: 78.5032 cm^3
• Polarizability: 30.237898 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.65
• LOG S: -0.29
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4