1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-ol

• ChemBase ID: 325844
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(c(n2c(n1)scc2)CN1CC(C1)O)C(=O)N1CCCC1
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C14H18N4O2S/c19-10-7-16(8-10)9-11-12(13(20)17-3-1-2-4-17)15-14-18(11)5-6-21-14/h5-6,10,19H,1-4,7-9H2
• InChIKey: ANZPABOAWLENOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-ol
• IUPAC Traditional name: 1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-ol
• Synonyms: 1-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.059429497
• Log P: -0.057571035
• Molar Refractivity: 91.9669 cm^3
• Polarizability: 30.306606 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.792357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18487082

供应商提供(Chembridge)

• Log P: 0.01
• LOG S: -2.75
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1