N-ethyl-3-methyl-N-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}aniline

• ChemBase编号: 656744
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCn1ccnc1c1nccn1C
• InChI: InChI=1S/C18H23N5/c1-4-22(16-7-5-6-15(2)14-16)12-13-23-11-9-20-18(23)17-19-8-10-21(17)3/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: ULXXPYSMVWEQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}aniline
• IUPAC传统名: N-ethyl-3-methyl-N-{2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl}aniline
• 别名: N-ethyl-3-methyl-N-[2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)ethyl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1320348
• LogD (pH = 7.4): 3.3624783
• Log P: 3.365967
• 摩尔折射率: 115.1354 cm^3
• 极化性: 35.100166 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.69
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6