2-[2-(dimethylamino)phenyl]-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 408301
• 分子式: C14H17FN4
• 平均质量: 260.3099832
• 单一同位素质量: 260.14372478
• SMILES: n1c(c2c(N(C)C)cccc2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)c1ccccc1N(C)C)C
• InChI: InChI=1S/C14H17FN4/c1-18(2)12-8-6-5-7-10(12)13-16-9-11(15)14(17-13)19(3)4/h5-9H,1-4H3
• InChIKey: PTPSJJQKFNSCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)phenyl]-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[2-(dimethylamino)phenyl]-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-[2-(dimethylamino)phenyl]-5-fluoro-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5688238
• LogD (pH = 7.4): 3.5761228
• Log P: 3.5762165
• 摩尔折射率: 87.5205 cm^3
• 极化性: 28.10437 Å^3
• 极化表面积: 32.26 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.41
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3