2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 681048
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(c(nc(cc1C)C)NCCc1n(cnn1)CC)C#N
• Canonical SMILES: CCn1cnnc1CCNc1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C14H18N6/c1-4-20-9-17-19-13(20)5-6-16-14-12(8-15)10(2)7-11(3)18-14/h7,9H,4-6H2,1-3H3,(H,16,18)
• InChIKey: CIUVIKSWOHEXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.66547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79054207
• LogD (pH = 7.4): 0.8589654
• Log P: 0.85991144
• 摩尔折射率: 81.218 cm^3
• 极化性: 28.676817 Å^3
• 极化表面积: 79.42 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: 1.01
• LOG S: -2.3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5