6-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 615656
• 分子式: C17H22FN5O2S
• 平均质量: 379.4522832
• 单一同位素质量: 379.14782419
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(c3cc(ncn3)N(C)C)CC2)cc1)F)C
• Canonical SMILES: CN(c1ncnc(c1)N1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C)C
• InChI: InChI=1S/C17H22FN5O2S/c1-21(2)16-11-17(20-12-19-16)23-8-6-22(7-9-23)15-5-4-13(10-14(15)18)26(3,24)25/h4-5,10-12H,6-9H2,1-3H3
• InChIKey: YAQJEZSPTRRFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
• 别名: 6-{4-[2-fluoro-4-(methylsulfonyl)phenyl]piperazin-1-yl}-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.730078
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.82403255
• LogD (pH = 7.4): 2.0462518
• Log P: 2.1759884
• 摩尔折射率: 102.9751 cm^3
• 极化性: 37.578156 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4