{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 530555
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(n(c(cn1)CN(Cc1c2c(ncc1)cccc2)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C20H26N4O2S/c1-15(2)12-24-17(11-22-20(24)27(4,25)26)14-23(3)13-16-9-10-21-19-8-6-5-7-18(16)19/h5-11,15H,12-14H2,1-4H3
• InChIKey: OSYAJLPTIDHYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}(methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.902126
• LogD (pH = 7.4): 2.57015
• Log P: 2.5908391
• 摩尔折射率: 108.0847 cm^3
• 极化性: 43.682236 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.1
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5