N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 656089
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(nc(nc(c1C)C)C)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C14H22N6O/c1-10-11(2)17-12(3)18-14(10)15-6-5-13-19-16-9-20(13)7-8-21-4/h9H,5-8H2,1-4H3,(H,15,17,18)
• InChIKey: YTDMUZGKFFIDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9901067
• LogD (pH = 7.4): 0.2531767
• Log P: 0.37030384
• 摩尔折射率: 85.2369 cm^3
• 极化性: 30.267536 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.11
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7