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

• ChemBase编号: 617993
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2S/c1-24(16-19-12-6-7-13-22-19)17-20-15-23-21(28(2,26)27)25(20)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15H,8,11,14,16-17H2,1-2H3
• InChIKey: ATBOPKNAAAOZQP-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-(2-pyridinylmethyl)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): 2.4554572
• LogD (pH = 7.4): 2.5096464
• Log P: 2.5103838
• 摩尔折射率: 111.7087 cm^3
• 极化性: 43.841976 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: 2.32
• LOG S: -2.14
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8