{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 826587
• Molecular Formular: C25H35N7O
• Molecular Mass: 449.5917
• Monoisotopic Mass: 449.29030878
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1n[nH]c(c1)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C25H35N7O/c1-19-16-20(28-27-19)17-29(2)18-22-24(26-23-10-6-7-11-32(22)23)25(33)31-14-12-30(13-15-31)21-8-4-3-5-9-21/h6-7,10-11,16,21H,3-5,8-9,12-15,17-18H2,1-2H3,(H,27,28)
• InChIKey: ZCCBVAZYUBWRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77488446
• LogD (pH = 7.4): 1.6001322
• Log P: 2.2608705
• Molar Refractivity: 132.8482 cm^3
• Polarizability: 49.82279 Å^3
• Polar Surface Area: 72.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.53
• LOG S: -3.67
• Polar Surface Area: 72.77 Å^2
• Rotatable Bonds: 6