5-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 468639
• 分子式: C20H16FN5
• 平均质量: 345.3729432
• 单一同位素质量: 345.13897376
• SMILES: c1(n(ccn1)CCc1cc(F)ccc1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)CCn1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H16FN5/c21-17-5-3-4-15(12-17)7-10-26-11-9-23-20(26)16-13-24-19(25-14-16)18-6-1-2-8-22-18/h1-6,8-9,11-14H,7,10H2
• InChIKey: YLNKWSAGNZUNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4455788
• LogD (pH = 7.4): 3.8209853
• Log P: 3.8295228
• 摩尔折射率: 118.1416 cm^3
• 极化性: 37.785507 Å^3
• 极化表面积: 56.49 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: 0
• Log P: 2.76
• LOG S: -4.08
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5