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

• ChemBase编号: 495444
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: n1c(nncc1c1ccc(cc1)F)NCC(CO)(C)C
• Canonical SMILES: OCC(CNc1nncc(n1)c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C14H17FN4O/c1-14(2,9-20)8-16-13-18-12(7-17-19-13)10-3-5-11(15)6-4-10/h3-7,20H,8-9H2,1-2H3,(H,16,18,19)
• InChIKey: DNKYPTOBLJVLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2,2-dimethylpropan-1-ol
• 别名: 3-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 13.649337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7386897
• LogD (pH = 7.4): 1.7388381
• Log P: 1.7388401
• 摩尔折射率: 77.623 cm^3
• 极化性: 29.229065 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.46
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5