N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 477122
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H20N4O2S/c1-14(2)13(20)16-9(8-21-14)12(19)17-11-7-15-10-5-3-4-6-18(10)11/h7,9H,3-6,8H2,1-2H3,(H,16,20)(H,17,19)
• InChIKey: OSGZWRQHDKXZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: 6,6-dimethyl-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)thiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.94334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18171369
• LogD (pH = 7.4): 0.4610424
• Log P: 0.49065703
• Molar Refractivity: 82.4332 cm^3
• Polarizability: 31.307827 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.17
• LOG S: -2.61
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2