5-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-(2-methylphenyl)pyrimidine

• ChemBase编号: 436767
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(ccn1)CCn1c(ncc1)C)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)c1nccn1CCn1ccnc1C
• InChI: InChI=1S/C20H20N6/c1-15-5-3-4-6-18(15)19-23-13-17(14-24-19)20-22-8-10-26(20)12-11-25-9-7-21-16(25)2/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: FCSXIRZXOXLNRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6204551
• LogD (pH = 7.4): 2.8555117
• Log P: 3.111264
• 摩尔折射率: 122.5089 cm^3
• 极化性: 39.37877 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5