N-ethyl-5-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 687728
• 分子式: C13H17F3N6O
• 平均质量: 330.3088896
• 单一同位素质量: 330.14159385
• SMILES: n1(c(nc(n1)CCOC)c1cnc(nc1)NCC)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1cnc(nc1)NCC)CC(F)(F)F
• InChI: InChI=1S/C13H17F3N6O/c1-3-17-12-18-6-9(7-19-12)11-20-10(4-5-23-2)21-22(11)8-13(14,15)16/h6-7H,3-5,8H2,1-2H3,(H,17,18,19)
• InChIKey: WMDOGQPMGNLLQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7045176
• LogD (pH = 7.4): 1.704745
• Log P: 1.7047479
• 摩尔折射率: 102.0171 cm^3
• 极化性: 28.719244 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 8