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

• ChemBase编号: 633635
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(c(n2c(n1)cccc2)CN(CC(C)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CC(CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C)C
• InChI: InChI=1S/C24H37N5O/c1-19(2)17-26(3)18-21-23(25-22-11-7-8-12-29(21)22)24(30)28-15-13-27(14-16-28)20-9-5-4-6-10-20/h7-8,11-12,19-20H,4-6,9-10,13-18H2,1-3H3
• InChIKey: JKOSYQKEXRPDDO-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}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)isobutyl(methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1006038
• LogD (pH = 7.4): 1.3830913
• Log P: 3.1954834
• 摩尔折射率: 123.6649 cm^3
• 极化性: 47.188305 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.76
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5