1-(2-fluoro-4-methanesulfonylphenyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 483340
• 分子式: C17H18FN5O2S
• 平均质量: 375.4205232
• 单一同位素质量: 375.11652406
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(c2c(cc(S(=O)(=O)C)cc2)F)CC1
• Canonical SMILES: Fc1cc(ccc1N1CCN(CC1)c1ncnc2c1cc[nH]2)S(=O)(=O)C
• InChI: InChI=1S/C17H18FN5O2S/c1-26(24,25)12-2-3-15(14(18)10-12)22-6-8-23(9-7-22)17-13-4-5-19-16(13)20-11-21-17/h2-5,10-11H,6-9H2,1H3,(H,19,20,21)
• InChIKey: GREOBWFAXZGLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methanesulfonylphenyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(2-fluoro-4-methanesulfonylphenyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[2-fluoro-4-(methylsulfonyl)phenyl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.5615425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44916168
• LogD (pH = 7.4): 1.7502165
• Log P: 1.9397112
• 摩尔折射率: 99.2721 cm^3
• 极化性: 37.283524 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3