4-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]-2-ethylpyrimidine

• ChemBase编号: 717853
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: c1(n(cnc1c1ccccc1)C1CC=CC1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C20H20N4/c1-2-18-21-13-12-17(23-18)20-19(15-8-4-3-5-9-15)22-14-24(20)16-10-6-7-11-16/h3-9,12-14,16H,2,10-11H2,1H3
• InChIKey: UHAXORJWURMGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]-2-ethylpyrimidine
• IUPAC传统名: 4-[3-(cyclopent-3-en-1-yl)-5-phenylimidazol-4-yl]-2-ethylpyrimidine
• 别名: 4-(1-cyclopent-3-en-1-yl-4-phenyl-1H-imidazol-5-yl)-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.12955
• LogD (pH = 7.4): 4.194179
• Log P: 4.1950765
• 摩尔折射率: 96.7608 cm^3
• 极化性: 39.144928 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.23
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4