2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one

• ChemBase ID: 614687
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cn1c(c(nc1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)Cn1cnc(c1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)11-27-8-5-18-20(23-13-22-18)21(27)6-9-25(10-7-21)19(28)12-26-14-24-16(3)17(26)4/h13-15H,5-12H2,1-4H3,(H,22,23)
• InChIKey: UNDMBOZDJMPCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC Traditional name: 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• Synonyms: 1'-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0591877
• LogD (pH = 7.4): -0.68730605
• Log P: 0.4456958
• Molar Refractivity: 110.9287 cm^3
• Polarizability: 42.217697 Å^3
• Polar Surface Area: 70.05 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: 1.94
• LOG S: -3.66
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4