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

• ChemBase编号: 571590
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Nc1nncc(n1)c1ccc(cc1)F)CCCC(O)(C)C
• InChI: InChI=1S/C17H23FN4O/c1-12(5-4-10-17(2,3)23)20-16-21-15(11-19-22-16)13-6-8-14(18)9-7-13/h6-9,11-12,23H,4-5,10H2,1-3H3,(H,20,21,22)
• InChIKey: HCGQVBDZIFUIRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.58225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.842682
• LogD (pH = 7.4): 2.8428211
• Log P: 2.842823
• 摩尔折射率: 91.5851 cm^3
• 极化性: 34.747616 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: -4.78
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7