5-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 646697
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1(c(ncc1)c1cnc(N(C)C)cc1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1Cn1ccnc1c1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H20N6/c1-4-21-9-7-17-15(21)12-22-10-8-18-16(22)13-5-6-14(19-11-13)20(2)3/h5-11H,4,12H2,1-3H3
• InChIKey: AFAARRWCQNJYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{1-[(1-ethylimidazol-2-yl)methyl]imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37065926
• LogD (pH = 7.4): 1.7614429
• Log P: 1.8477046
• 摩尔折射率: 98.136 cm^3
• 极化性: 33.10183 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.85
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5