[1-(1H-imidazol-1-yl)propan-2-yl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 358295
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(Cn2cncc2)C)cccn1
• Canonical SMILES: CC(Cn1cncc1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H27N7/c1-18(16-26-10-9-22-17-26)25-15-19-5-4-8-24-21(19)28-13-11-27(12-14-28)20-6-2-3-7-23-20/h2-10,17-18,25H,11-16H2,1H3
• InChIKey: IZIJCDKGSDQOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-imidazol-1-yl)propan-2-yl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: [1-(imidazol-1-yl)propan-2-yl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: 1-(1H-imidazol-1-yl)-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6739613
• LogD (pH = 7.4): 1.1567667
• Log P: 2.4549503
• 摩尔折射率: 112.9557 cm^3
• 极化性: 42.260452 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.91
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7