5-{1-[2-(2-fluorophenyl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 424165
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c1(n(ccn1)CCc1c(F)cccc1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: Fc1ccccc1CCn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H20FN5/c20-17-6-2-1-5-15(17)7-11-24-12-8-21-18(24)16-13-22-19(23-14-16)25-9-3-4-10-25/h1-2,5-6,8,12-14H,3-4,7,9-11H2
• InChIKey: PGOCOAYYJCPGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-fluorophenyl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(2-fluorophenyl)ethyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{1-[2-(2-fluorophenyl)ethyl]-1H-imidazol-2-yl}-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1030662
• LogD (pH = 7.4): 3.5176082
• Log P: 3.5281754
• 摩尔折射率: 107.175 cm^3
• 极化性: 36.170883 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5