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

• ChemBase编号: 593895
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: n1c(c(n(c1)CCCCc1ncccc1)c1cnc(nc1)CC)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)c1n(CCCCc2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-2-22-26-16-20(17-27-22)24-23(19-10-4-3-5-11-19)28-18-29(24)15-9-7-13-21-12-6-8-14-25-21/h3-6,8,10-12,14,16-18H,2,7,9,13,15H2,1H3
• InChIKey: CCFKBMZGSUCEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-phenyl-1-[4-(pyridin-2-yl)butyl]-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{5-phenyl-3-[4-(pyridin-2-yl)butyl]imidazol-4-yl}pyrimidine
• 别名: 2-ethyl-5-[4-phenyl-1-(4-pyridin-2-ylbutyl)-1H-imidazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8821268
• LogD (pH = 7.4): 4.3578014
• Log P: 4.366643
• 摩尔折射率: 115.5919 cm^3
• 极化性: 46.88395 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.9
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 8