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

• ChemBase ID: 545548
• Molecular Formular: C21H34N6
• Molecular Mass: 370.53486
• Monoisotopic Mass: 370.28449512
• SMILES: c1(c(n(nc1C)C)C)CN1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1c(C)nn(c1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H34N6/c1-15(2)12-27-9-6-19-20(23-14-22-19)21(27)7-10-26(11-8-21)13-18-16(3)24-25(5)17(18)4/h14-15H,6-13H2,1-5H3,(H,22,23)
• InChIKey: LCWCOIOYTDYXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1'-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-(2-methylpropyl)-1'-[(trimethylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1147006
• LogD (pH = 7.4): 0.56670743
• Log P: 1.5913538
• Molar Refractivity: 122.8231 cm^3
• Polarizability: 42.441143 Å^3
• Polar Surface Area: 52.98 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: 1.74
• LOG S: -2.38
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4