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

• ChemBase ID: 572918
• Molecular Formular: C22H34N6
• Molecular Mass: 382.54556
• Monoisotopic Mass: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1c(c(nc(n1)C)C)CC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nc(C)nc(c1CC)C)nc[nH]2
• InChI: InChI=1S/C22H34N6/c1-5-7-11-28-12-8-19-20(24-15-23-19)22(28)9-13-27(14-10-22)21-18(6-2)16(3)25-17(4)26-21/h15H,5-14H2,1-4H3,(H,23,24)
• InChIKey: XQAWYXWTOGHBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1'-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-butyl-1'-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-butyl-1'-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-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): -0.5330893
• LogD (pH = 7.4): 2.244217
• Log P: 3.2402632
• Molar Refractivity: 116.0297 cm^3
• Polarizability: 43.46205 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.92
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5