6-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-methylheptan-2-ol

• ChemBase编号: 616777
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(nc(c2c(F)cccc2)cnn1)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Nc1nncc(n1)c1ccccc1F)CCCC(O)(C)C
• InChI: InChI=1S/C17H23FN4O/c1-12(7-6-10-17(2,3)23)20-16-21-15(11-19-22-16)13-8-4-5-9-14(13)18/h4-5,8-9,11-12,23H,6-7,10H2,1-3H3,(H,20,21,22)
• InChIKey: YIDAOCOGWBQOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-methylheptan-2-ol
• 别名: 6-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 13.530981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.842799
• LogD (pH = 7.4): 2.8428226
• Log P: 2.842823
• 摩尔折射率: 91.5851 cm^3
• 极化性: 34.755924 Å^3
• 极化表面积: 70.93 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.66
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7