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

• ChemBase编号: 372980
• 分子式: C26H34N6O
• 平均质量: 446.58776
• 单一同位素质量: 446.27940974
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1cnccc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C26H34N6O/c1-29(19-21-8-7-12-27-18-21)20-23-25(28-24-11-5-6-13-32(23)24)26(33)31-16-14-30(15-17-31)22-9-3-2-4-10-22/h5-8,11-13,18,22H,2-4,9-10,14-17,19-20H2,1H3
• InChIKey: PWPQJDZEAXSSHA-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)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.432275
• LogD (pH = 7.4): 1.6726062
• Log P: 2.4579809
• 摩尔折射率: 132.3764 cm^3
• 极化性: 50.35496 Å^3
• 极化表面积: 56.98 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: 2.67
• LOG S: -2.25
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6