{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 519510
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(n(c(cn1)CN(Cc1c2c(cncc2)ccc1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C25H28N4O2S/c1-3-32(30,31)25-27-17-23(29(25)15-13-20-8-5-4-6-9-20)19-28(2)18-22-11-7-10-21-16-26-14-12-24(21)22/h4-12,14,16-17H,3,13,15,18-19H2,1-2H3
• InChIKey: WAAYMPTUVVQIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6097786
• LogD (pH = 7.4): 3.4537053
• Log P: 3.4828172
• 摩尔折射率: 128.7457 cm^3
• 极化性: 51.369457 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: 3.65
• LOG S: -2.52
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8