N-ethyl-N-methyl-4-{1-[3-(methylamino)propyl]-4-phenyl-1H-imidazol-5-yl}aniline

• ChemBase编号: 793832
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: n1c(c(n(c1)CCCNC)c1ccc(N(CC)C)cc1)c1ccccc1
• Canonical SMILES: CNCCCn1cnc(c1c1ccc(cc1)N(CC)C)c1ccccc1
• InChI: InChI=1S/C22H28N4/c1-4-25(3)20-13-11-19(12-14-20)22-21(18-9-6-5-7-10-18)24-17-26(22)16-8-15-23-2/h5-7,9-14,17,23H,4,8,15-16H2,1-3H3
• InChIKey: HXGFCULJEOAQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-4-{1-[3-(methylamino)propyl]-4-phenyl-1H-imidazol-5-yl}aniline
• IUPAC传统名: N-ethyl-N-methyl-4-{3-[3-(methylamino)propyl]-5-phenylimidazol-4-yl}aniline
• 别名: N-ethyl-N-methyl-4-{1-[3-(methylamino)propyl]-4-phenyl-1H-imidazol-5-yl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23656821
• LogD (pH = 7.4): 1.0420988
• Log P: 3.839162
• 摩尔折射率: 110.4544 cm^3
• 极化性: 44.703743 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.24
• LOG S: -5.21
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8