{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 397446
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(n(c(cn1)CN(C(c1ncncc1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H25N5O2S/c1-4-28(26,27)20-22-12-18(25(20)13-17-8-6-5-7-9-17)14-24(3)16(2)19-10-11-21-15-23-19/h5-12,15-16H,4,13-14H2,1-3H3
• InChIKey: AUYKEIDRPYDLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.790821
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1190703
• LogD (pH = 7.4): 2.1486864
• Log P: 2.1490774
• 摩尔折射率: 110.3334 cm^3
• 极化性: 43.029976 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.33
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 7