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

• ChemBase编号: 834656
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1oc(cc1)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1ccc(o1)C
• InChI: InChI=1S/C26H35N5O2/c1-20-11-12-22(33-20)18-28(2)19-23-25(27-24-10-6-7-13-31(23)24)26(32)30-16-14-29(15-17-30)21-8-4-3-5-9-21/h6-7,10-13,21H,3-5,8-9,14-19H2,1-2H3
• InChIKey: FSSMYOLLQDCSEL-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)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.991078
• LogD (pH = 7.4): 2.1390412
• Log P: 2.9354613
• 摩尔折射率: 132.0739 cm^3
• 极化性: 49.88086 Å^3
• 极化表面积: 57.23 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: 0
• Log P: 3.84
• LOG S: -3.35
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6