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

• ChemBase编号: 320648
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(N2CCCCCCC2)c(CNc2c(C#N)cccn2)cccn1
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H23N5/c20-14-16-8-6-10-21-18(16)23-15-17-9-7-11-22-19(17)24-12-4-2-1-3-5-13-24/h6-11H,1-5,12-13,15H2,(H,21,23)
• InChIKey: JPGPGHGYAVVVRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.891626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.928259
• LogD (pH = 7.4): 3.6032674
• Log P: 3.6277108
• 摩尔折射率: 98.6718 cm^3
• 极化性: 36.240368 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.96
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4