1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 376174
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CSc1ccncc1)nc[nH]2
• InChI: InChI=1S/C19H25N5OS/c1-2-24-10-5-16-18(22-14-21-16)19(24)6-11-23(12-7-19)17(25)13-26-15-3-8-20-9-4-15/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,21,22)
• InChIKey: PLELOOWHGLZYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: 5-ethyl-1'-[(pyridin-4-ylthio)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.870362
• LogD (pH = 7.4): -0.28075153
• Log P: 0.22127384
• Molar Refractivity: 105.09 cm^3
• Polarizability: 40.338413 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.87
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4