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

• ChemBase编号: 780144
• 分子式: C24H33N7O2
• 平均质量: 451.56452
• 单一同位素质量: 451.26957333
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nonc1C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1nonc1C
• InChI: InChI=1S/C24H33N7O2/c1-18-20(27-33-26-18)16-28(2)17-21-23(25-22-10-6-7-11-31(21)22)24(32)30-14-12-29(13-15-30)19-8-4-3-5-9-19/h6-7,10-11,19H,3-5,8-9,12-17H2,1-2H3
• InChIKey: LVDNWOKIVTVSPG-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)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2752163
• LogD (pH = 7.4): 0.8278883
• Log P: 1.4773406
• 摩尔折射率: 128.9732 cm^3
• 极化性: 48.144787 Å^3
• 极化表面积: 83.01 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: 8
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.94
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 6