methyl({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 697346
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1ncncc1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1ccncn1
• InChI: InChI=1S/C21H27N5O2S/c1-17(2)29(27,28)21-23-13-20(15-25(3)14-19-9-11-22-16-24-19)26(21)12-10-18-7-5-4-6-8-18/h4-9,11,13,16-17H,10,12,14-15H2,1-3H3
• InChIKey: MWYFUSSIUOXASD-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})(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(pyrimidin-4-ylmethyl)amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4211788
• LogD (pH = 7.4): 2.4375262
• Log P: 2.4377387
• 摩尔折射率: 114.9303 cm^3
• 极化性: 44.79415 Å^3
• 极化表面积: 80.98 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: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -0.91
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 8