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

• ChemBase ID: 638712
• Molecular Formular: C25H38N6O
• Molecular Mass: 438.60882
• Monoisotopic Mass: 438.31070987
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CC1)N(C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(C1CCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C25H38N6O/c1-27(2)21-11-13-28(18-21)19-22-24(26-23-10-6-7-12-31(22)23)25(32)30-16-14-29(15-17-30)20-8-4-3-5-9-20/h6-7,10,12,20-21H,3-5,8-9,11,13-19H2,1-2H3
• InChIKey: KECBJOZVPRFTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.8813825
• LogD (pH = 7.4): -0.7873295
• Log P: 1.9180266
• Molar Refractivity: 130.5064 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: 2.73
• LOG S: -1.28
• Polar Surface Area: 47.33 Å^2
• Rotatable Bonds: 4