1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 829864
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12n(c(CC(=O)N3CCC4(c5c([nH]cn5)CCN4C)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H26N6O/c1-15-4-3-8-27-16(13-22-20(15)27)12-18(28)26-10-6-21(7-11-26)19-17(23-14-24-19)5-9-25(21)2/h3-4,8,13-14H,5-7,9-12H2,1-2H3,(H,23,24)
• InChIKey: PAZOPZJAOHEUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 5-methyl-1'-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4067323
• LogD (pH = 7.4): -0.25773442
• Log P: 0.14474617
• Molar Refractivity: 109.6119 cm^3
• Polarizability: 41.069336 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: 1.2
• LOG S: -2.98
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 2