2-ethyl-5-{4-phenyl-1-[3-(pyridin-3-yloxy)propyl]-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 776947
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1c(c(n(c1)CCCOc1cnccc1)c1cnc(nc1)CC)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)c1n(CCCOc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-2-21-25-14-19(15-26-21)23-22(18-8-4-3-5-9-18)27-17-28(23)12-7-13-29-20-10-6-11-24-16-20/h3-6,8-11,14-17H,2,7,12-13H2,1H3
• InChIKey: CFWPFVWOUHIFAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0487285
• LogD (pH = 7.4): 3.2648058
• Log P: 3.2680712
• 摩尔折射率: 112.8637 cm^3
• 极化性: 45.74451 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.91
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 8