methyl({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 851669
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1ncccc1)C)C)CCc1ccccc1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C23H30N4O2S/c1-18(2)30(28,29)23-25-16-21(27(23)15-13-20-10-6-5-7-11-20)17-26(4)19(3)22-12-8-9-14-24-22/h5-12,14,16,18-19H,13,15,17H2,1-4H3
• InChIKey: GPIWSFFYRFEGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6304877
• LogD (pH = 7.4): 3.7112072
• Log P: 3.7123408
• 摩尔折射率: 120.603 cm^3
• 极化性: 47.524616 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: 3.09
• LOG S: -2.27
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8