1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 523270
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(n(c(cn1)CN1CCN(c2nc(ccc2)C)CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCN(CC1)c1cccc(n1)C)C
• InChI: InChI=1S/C19H29N5O2S/c1-15(2)13-24-17(12-20-19(24)27(4,25)26)14-22-8-10-23(11-9-22)18-7-5-6-16(3)21-18/h5-7,12,15H,8-11,13-14H2,1-4H3
• InChIKey: CIMUXSRUFKKNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.970917
• LogD (pH = 7.4): 1.9098717
• Log P: 1.9551065
• 摩尔折射率: 108.8475 cm^3
• 极化性: 42.03813 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.09
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4