5-ethyl-1'-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 658670
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1c(C)nc3n1cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-3-26-11-7-16-19(23-14-22-16)21(26)8-12-25(13-9-21)20(28)18-15(2)24-17-6-4-5-10-27(17)18/h4-6,10,14H,3,7-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: PLJAZWMKOXREIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-[(2-methylimidazo[1,2-a]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): -1.9486601
• LogD (pH = 7.4): -0.39186335
• Log P: 0.13933752
• Molar Refractivity: 109.8594 cm^3
• Polarizability: 40.86531 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.17
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 2