5-fluoro-N2-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 654466
• 分子式: C13H20FN7O
• 平均质量: 309.3426032
• 单一同位素质量: 309.17133652
• SMILES: n1c(c(cnc1NC(c1n(cnn1)CCOC)C)F)N(C)C
• Canonical SMILES: COCCn1cnnc1C(Nc1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C13H20FN7O/c1-9(11-19-16-8-21(11)5-6-22-4)17-13-15-7-10(14)12(18-13)20(2)3/h7-9H,5-6H2,1-4H3,(H,15,17,18)
• InChIKey: WBUOVRXFLKPCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.485284
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3490608
• LogD (pH = 7.4): 0.5081889
• Log P: 0.5106856
• 摩尔折射率: 85.3653 cm^3
• 极化性: 29.637726 Å^3
• 极化表面积: 80.99 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: 0.36
• LOG S: -2.89
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7