1-{3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-fluorophenyl}ethan-1-one

• ChemBase编号: 432666
• 分子式: C19H16FN3O
• 平均质量: 321.3482432
• 单一同位素质量: 321.12774037
• SMILES: c1(c2nc(c3c(nc(cc3)C)C)ccn2)c(c(C(=O)C)ccc1)F
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1cccc(c1F)C(=O)C
• InChI: InChI=1S/C19H16FN3O/c1-11-7-8-14(12(2)22-11)17-9-10-21-19(23-17)16-6-4-5-15(13(3)24)18(16)20/h4-10H,1-3H3
• InChIKey: LZFRTIWPEGZBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-fluorophenyl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-fluorophenyl}ethanone
• 别名: 1-{3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-fluorophenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.138409
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7393913
• LogD (pH = 7.4): 3.2167497
• Log P: 3.228201
• 摩尔折射率: 100.5429 cm^3
• 极化性: 35.795017 Å^3
• 极化表面积: 55.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.79
• 极化表面积: 55.74 Å^2
• 可自由旋转的化学键: 3