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

• ChemBase编号: 586752
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1ncccc1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O2S/c1-18(2)29(27,28)22-24-15-21(17-25(3)16-20-11-7-8-13-23-20)26(22)14-12-19-9-5-4-6-10-19/h4-11,13,15,18H,12,14,16-17H2,1-3H3
• InChIKey: PYDXIJNKUYZGSR-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})(pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 摩尔折射率: 116.1091 cm^3
• 极化性: 45.68267 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0888999
• LogD (pH = 7.4): 3.1428428
• Log P: 3.1435766

Provided by Chembridge

• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.06