3-(2-amino-1,3-thiazol-4-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one

• ChemBase ID: 471012
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CCc1csc(n1)N
• InChI: InChI=1S/C14H16N4OS/c15-14-17-12(9-20-14)3-4-13(19)18-7-11(8-18)10-2-1-5-16-6-10/h1-2,5-6,9,11H,3-4,7-8H2,(H2,15,17)
• InChIKey: XRVZQSYFPUWKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• Synonyms: 4-{3-oxo-3-[3-(3-pyridinyl)-1-azetidinyl]propyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22215296
• LogD (pH = 7.4): 0.36586177
• Log P: 0.36789498
• Molar Refractivity: 77.7914 cm^3
• Polarizability: 29.482819 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -1.44
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4