methyl[(3-methylpyridin-4-yl)methyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 483487
• 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(Cc1c(cncc1)C)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C23H30N4O2S/c1-18(2)30(28,29)23-25-15-22(27(23)13-11-20-8-6-5-7-9-20)17-26(4)16-21-10-12-24-14-19(21)3/h5-10,12,14-15,18H,11,13,16-17H2,1-4H3
• InChIKey: ITEFAGRPILKOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2189643
• LogD (pH = 7.4): 3.5686514
• Log P: 3.575526
• 摩尔折射率: 121.6725 cm^3
• 极化性: 47.447006 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: 3.23
• LOG S: -1.77
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8