1-cyclohexyl-4-{3-[(4-ethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase ID: 503729
• Molecular Formular: C25H38N6O
• Molecular Mass: 438.60882
• Monoisotopic Mass: 438.31070987
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC1)CC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCN1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H38N6O/c1-2-27-12-14-28(15-13-27)20-22-24(26-23-10-6-7-11-31(22)23)25(32)30-18-16-29(17-19-30)21-8-4-3-5-9-21/h6-7,10-11,21H,2-5,8-9,12-20H2,1H3
• InChIKey: BJCQAHUPEUKHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-{3-[(4-ethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC Traditional name: 1-cyclohexyl-4-{3-[(4-ethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• Synonyms: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-[(4-ethyl-1-piperazinyl)methyl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.852352
• LogD (pH = 7.4): 0.6760823
• Log P: 2.1551077
• Molar Refractivity: 130.7194 cm^3
• Polarizability: 49.826218 Å^3
• Polar Surface Area: 47.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.4
• LOG S: -0.9
• Polar Surface Area: 47.33 Å^2
• Rotatable Bonds: 4