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

• ChemBase编号: 646495
• 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(Cc1c(cncc1)C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C22H28N4O2S/c1-18-14-23-12-11-20(18)16-25(2)17-21-15-24-22(29(3,27)28)26(21)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15H,7,10,13,16-17H2,1-3H3
• InChIKey: XMSBWTGRDRWGNN-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)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-4-pyridinyl)-N-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}methanamine

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): 2.584276
• LogD (pH = 7.4): 2.9354167
• Log P: 2.9423335
• 摩尔折射率: 117.2721 cm^3
• 极化性: 45.606106 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: 2.77
• LOG S: -1.82
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8