3-(4-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 458602
• 分子式: C20H32N6O2S
• 平均质量: 420.57208
• 单一同位素质量: 420.23074529
• SMILES: c1(n(c(cn1)CN1CCN(c2nc(cnc2C)C)CC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H32N6O2S/c1-5-7-8-26-18(14-22-20(26)29(27,28)6-2)15-24-9-11-25(12-10-24)19-17(4)21-13-16(3)23-19/h13-14H,5-12,15H2,1-4H3
• InChIKey: MWCGIJISPVWSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4248724
• LogD (pH = 7.4): 1.4569724
• Log P: 1.4573973
• 摩尔折射率: 116.0771 cm^3
• 极化性: 44.76084 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.6
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5