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

• ChemBase编号: 621138
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C19H18N6/c1-14-4-2-3-5-17(14)18-22-10-15(11-23-18)19-21-7-9-25(19)8-6-16-12-20-13-24-16/h2-5,7,9-13H,6,8H2,1H3,(H,20,24)
• InChIKey: BZBKHHDGWVIHFS-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}-2-(2-methylphenyl)pyrimidine
• IUPAC传统名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}-2-(2-methylphenyl)pyrimidine
• 别名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-(2-methylphenyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.434537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.578382
• LogD (pH = 7.4): 2.8367364
• Log P: 2.918815
• 摩尔折射率: 117.8723 cm^3
• 极化性: 37.616985 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.87
• LOG S: -3.21
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5