4-ethoxy-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 490145
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1c(nccc1OCC)NCCc1n(cnn1)CC
• Canonical SMILES: CCOc1ccnc(n1)NCCc1nncn1CC
• InChI: InChI=1S/C12H18N6O/c1-3-18-9-15-17-10(18)5-7-13-12-14-8-6-11(16-12)19-4-2/h6,8-9H,3-5,7H2,1-2H3,(H,13,14,16)
• InChIKey: XGOAEQGKVMREPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-ethoxy-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-ethoxy-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.155578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45925504
• LogD (pH = 7.4): 0.53012156
• Log P: 0.53110844
• 摩尔折射率: 75.8427 cm^3
• 极化性: 26.81526 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: 1.01
• LOG S: -1.97
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7