5-ethyl-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 529378
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(nccc1)SC)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cccnc1SC)nc[nH]2
• InChI: InChI=1S/C19H25N5OS/c1-3-24-10-6-15-16(22-13-21-15)19(24)7-11-23(12-8-19)18(25)14-5-4-9-20-17(14)26-2/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: DWBADHXTQZGTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-{[2-(methylthio)pyridin-3-yl]carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6195956
• LogD (pH = 7.4): 0.8502559
• Log P: 1.3066648
• Molar Refractivity: 106.4275 cm^3
• Polarizability: 40.141773 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.9
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3