1-[1'-(pyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 469254
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nccnc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccnc1)nc[nH]2
• InChI: InChI=1S/C17H22N6O/c1-2-15(24)23-8-3-13-16(21-12-20-13)17(23)4-9-22(10-5-17)14-11-18-6-7-19-14/h6-7,11-12H,2-5,8-10H2,1H3,(H,20,21)
• InChIKey: IGEFYAWXERGESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(pyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(pyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 5-propionyl-1'-pyrazin-2-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61321926
• LogD (pH = 7.4): -0.17064683
• Log P: -0.15855104
• Molar Refractivity: 91.218 cm^3
• Polarizability: 34.264713 Å^3
• Polar Surface Area: 78.01 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: 0.45
• LOG S: -1.97
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2