2-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase编号: 764142
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNc2c(C#N)cccn2)cccn1
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H21N7/c22-15-17-5-3-9-24-20(17)26-16-18-6-4-10-25-21(18)28-13-11-27(12-14-28)19-7-1-2-8-23-19/h1-10H,11-14,16H2,(H,24,26)
• InChIKey: WHCKORROMINDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile
• IUPAC传统名: 2-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile
• 别名: 2-({[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.891624
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4549581
• LogD (pH = 7.4): 2.938246
• Log P: 3.0032322
• 摩尔折射率: 112.033 cm^3
• 极化性: 40.548702 Å^3
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.89
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 5