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

• ChemBase编号: 714959
• 分子式: C25H35N7O
• 平均质量: 449.5917
• 单一同位素质量: 449.29030878
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nc(c[nH]1)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C25H35N7O/c1-19-16-26-22(27-19)18-29(2)17-21-24(28-23-10-6-7-11-32(21)23)25(33)31-14-12-30(13-15-31)20-8-4-3-5-9-20/h6-7,10-11,16,20H,3-5,8-9,12-15,17-18H2,1-2H3,(H,26,27)
• InChIKey: INEUNYWGQXSAHC-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-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4373268
• LogD (pH = 7.4): 1.0909162
• Log P: 1.76172
• 摩尔折射率: 131.4066 cm^3
• 极化性: 49.832546 Å^3
• 极化表面积: 72.77 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.5
• 极化表面积: 72.77 Å^2
• 可自由旋转的化学键: 6