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

• ChemBase编号: 552000
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(n(c(cn1)CN(C(c1ncccc1)C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C22H28N4O2S/c1-18(21-13-7-8-14-23-21)25(2)17-20-16-24-22(29(3,27)28)26(20)15-9-12-19-10-5-4-6-11-19/h4-8,10-11,13-14,16,18H,9,12,15,17H2,1-3H3
• InChIKey: SPILOPOZGGGDRQ-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9968455
• LogD (pH = 7.4): 3.0780075
• Log P: 3.079148
• 摩尔折射率: 116.2026 cm^3
• 极化性: 45.683563 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: 2.63
• LOG S: -2.5
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8