[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 783622
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1n(ccn1)CC)C)CCc1ccccc1
• Canonical SMILES: CCn1ccnc1CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C22H31N5O2S/c1-5-26-14-12-23-21(26)17-25(4)16-20-15-24-22(30(28,29)18(2)3)27(20)13-11-19-9-7-6-8-10-19/h6-10,12,14-15,18H,5,11,13,16-17H2,1-4H3
• InChIKey: BXPNLHICVCJBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2705212
• LogD (pH = 7.4): 2.797718
• Log P: 2.8149576
• 摩尔折射率: 120.7153 cm^3
• 极化性: 46.9999 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -1.82
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8