5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 382297
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1nccn1CCc1c[nH]cn1)C
• InChI: InChI=1S/C15H18N6/c1-20(2)14-4-3-12(9-18-14)15-17-6-8-21(15)7-5-13-10-16-11-19-13/h3-4,6,8-11H,5,7H2,1-2H3,(H,16,19)
• InChIKey: HCBQBSRCNKBQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.4345665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.021746362
• LogD (pH = 7.4): 1.420998
• Log P: 1.5125388
• 摩尔折射率: 93.3409 cm^3
• 极化性: 31.263412 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.23
• LOG S: -2.31
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5