4-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

• ChemBase编号: 741534
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(n(nc1c1ccncc1)CC)c1nc(nc(c1)C)C
• Canonical SMILES: CCn1nc(nc1c1cc(C)nc(n1)C)c1ccncc1
• InChI: InChI=1S/C15H16N6/c1-4-21-15(13-9-10(2)17-11(3)18-13)19-14(20-21)12-5-7-16-8-6-12/h5-9H,4H2,1-3H3
• InChIKey: IVHJGVJFZJGKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[2-ethyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-2,6-dimethylpyrimidine
• 别名: 4-(1-ethyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3686051
• LogD (pH = 7.4): 2.3701463
• Log P: 2.370166
• 摩尔折射率: 112.7481 cm^3
• 极化性: 31.258734 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.48
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3