4-{1-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidine

• ChemBase编号: 782177
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)C(c1ncncc1)C
• Canonical SMILES: CCc1ccc(nc1)c1nccn1C(c1ccncn1)C
• InChI: InChI=1S/C16H17N5/c1-3-13-4-5-15(19-10-13)16-18-8-9-21(16)12(2)14-6-7-17-11-20-14/h4-12H,3H2,1-2H3
• InChIKey: SCLMGEDOXDSALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidine
• IUPAC传统名: 4-{1-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]ethyl}pyrimidine
• 别名: 4-{1-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.678564
• LogD (pH = 7.4): 2.6805634
• Log P: 2.680589
• 摩尔折射率: 91.373 cm^3
• 极化性: 31.533985 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.08
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4