{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 477162
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(n(c(cn1)CN(Cc1c2c(nccc2)ccc1)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C21H28N4O2S/c1-4-6-13-25-18(14-23-21(25)28(26,27)5-2)16-24(3)15-17-9-7-11-20-19(17)10-8-12-22-20/h7-12,14H,4-6,13,15-16H2,1-3H3
• InChIKey: GXFPZWZRGOTFCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3519251
• LogD (pH = 7.4): 3.1492634
• Log P: 3.1794322
• 摩尔折射率: 112.8797 cm^3
• 极化性: 45.526123 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -1.35
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6