2-(4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 598726
• 分子式: C20H32N6O3S
• 平均质量: 436.57148
• 单一同位素质量: 436.22565991
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CCN(c2ncccn2)CC1)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)c2ncccn2)cnc1S(=O)(=O)CC(C)(C)C
• InChI: InChI=1S/C20H32N6O3S/c1-20(2,3)16-30(27,28)19-23-14-17(26(19)12-13-29-4)15-24-8-10-25(11-9-24)18-21-6-5-7-22-18/h5-7,14H,8-13,15-16H2,1-4H3
• InChIKey: RTKXYCSCAOKSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.6614279
• LogD (pH = 7.4): 1.6851308
• Log P: 1.6854415
• 摩尔折射率: 118.0683 cm^3
• 极化性: 45.628242 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.51
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8