1'-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 483471
• Molecular Formular: C22H34N6
• Molecular Mass: 382.54556
• Monoisotopic Mass: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1c(c(nc(n1)C)C)CC)CC2
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C22H34N6/c1-6-18-16(4)25-17(5)26-21(18)27-11-8-22(9-12-27)20-19(23-14-24-20)7-10-28(22)13-15(2)3/h14-15H,6-13H2,1-5H3,(H,23,24)
• InChIKey: GNQVKVJTGVPARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6947099
• LogD (pH = 7.4): 2.0885577
• Log P: 3.2009246
• Molar Refractivity: 115.9003 cm^3
• Polarizability: 43.46205 Å^3
• Polar Surface Area: 60.94 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: 3.26
• LOG S: -3.77
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4