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

• ChemBase ID: 841450
• Molecular Formular: C22H34N6
• Molecular Mass: 382.54556
• Monoisotopic Mass: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(ncc1CCC)C)CC2
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C22H34N6/c1-5-6-18-13-23-17(4)26-21(18)27-11-8-22(9-12-27)20-19(24-15-25-20)7-10-28(22)14-16(2)3/h13,15-16H,5-12,14H2,1-4H3,(H,24,25)
• InChIKey: QFHGCZDMPOQGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18549575
• LogD (pH = 7.4): 2.3902352
• Log P: 3.4204361
• Molar Refractivity: 115.9098 cm^3
• Polarizability: 43.54057 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: 3.33
• LOG S: -3.83
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5