{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 710559
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(n(c(cn1)CN(C(c1ncncc1)C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CC(N(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)C)c1ccncn1
• InChI: InChI=1S/C21H27N5O2S/c1-17(20-11-12-22-16-24-20)25(2)15-19-14-23-21(29(3,27)28)26(19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,16-17H,7,10,13,15H2,1-3H3
• InChIKey: XXTKQCHBLSSRNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.342732
• LogD (pH = 7.4): 2.3729115
• Log P: 2.37331
• 摩尔折射率: 115.0238 cm^3
• 极化性: 44.795044 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: 1.68
• LOG S: -1.59
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 8