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

• ChemBase ID: 340046
• Molecular Formular: C21H32N6
• Molecular Mass: 368.51898
• Monoisotopic Mass: 368.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1ncncc1CCC)CC2
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H32N6/c1-4-5-17-12-22-14-25-20(17)26-10-7-21(8-11-26)19-18(23-15-24-19)6-9-27(21)13-16(2)3/h12,14-16H,4-11,13H2,1-3H3,(H,23,24)
• InChIKey: UGUMFTAYIJPACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1'-(5-propylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-(2-methylpropyl)-1'-(5-propylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-(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): 0.39458197
• LogD (pH = 7.4): 2.0776508
• Log P: 3.0727153
• Molar Refractivity: 111.2854 cm^3
• Polarizability: 41.775307 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: 3.05
• LOG S: -3.48
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5