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

• ChemBase编号: 578191
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(c(n2c(n1)cccc2)CN(CC(=C)C)CC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)CC(=C)C
• InChI: InChI=1S/C25H37N5O/c1-4-27(18-20(2)3)19-22-24(26-23-12-8-9-13-30(22)23)25(31)29-16-14-28(15-17-29)21-10-6-5-7-11-21/h8-9,12-13,21H,2,4-7,10-11,14-19H2,1,3H3
• InChIKey: OVCSCWHTWIHBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)ethyl(2-methyl-2-propen-1-yl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4864527
• LogD (pH = 7.4): 2.010708
• Log P: 3.2825992
• 摩尔折射率: 128.114 cm^3
• 极化性: 48.79263 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.75
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6