methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 629707
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(C(c1ncccc1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(C(c1ccccn1)C)C)C
• InChI: InChI=1S/C23H30N4O2S/c1-18(2)15-27-21(16-26(4)19(3)22-12-8-9-13-24-22)14-25-23(27)30(28,29)17-20-10-6-5-7-11-20/h5-14,18-19H,15-17H2,1-4H3
• InChIKey: ISQYAAJEXPURHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.611471
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6606631
• LogD (pH = 7.4): 3.7412784
• Log P: 3.7424107
• 摩尔折射率: 120.5078 cm^3
• 极化性: 47.599106 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: 3.18
• LOG S: -2.4
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8