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

• ChemBase编号: 521793
• 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(c2nccnc2)CC1)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)c2nccnc2)cnc1S(=O)(=O)CC(C)(C)C
• InChI: InChI=1S/C20H32N6O3S/c1-20(2,3)16-30(27,28)19-23-13-17(26(19)11-12-29-4)15-24-7-9-25(10-8-24)18-14-21-5-6-22-18/h5-6,13-14H,7-12,15-16H2,1-4H3
• InChIKey: GQWHNNMKKOQZQV-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)pyrazine
• IUPAC传统名: 2-(4-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.0640451
• LogD (pH = 7.4): 1.0889516
• Log P: 1.0892785
• 摩尔折射率: 117.4577 cm^3
• 极化性: 45.625034 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: -1.19
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8