5-fluoro-2-(2-fluoro-3-methoxyphenyl)-N-methylpyrimidin-4-amine

• ChemBase编号: 376021
• 分子式: C12H11F2N3O
• 平均质量: 251.2320464
• 单一同位素质量: 251.08701843
• SMILES: c1(nc(c(cn1)F)NC)c1c(c(OC)ccc1)F
• Canonical SMILES: CNc1nc(ncc1F)c1cccc(c1F)OC
• InChI: InChI=1S/C12H11F2N3O/c1-15-12-8(13)6-16-11(17-12)7-4-3-5-9(18-2)10(7)14/h3-6H,1-2H3,(H,15,16,17)
• InChIKey: NIPGSVRTCPUOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(2-fluoro-3-methoxyphenyl)-N-methylpyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-(2-fluoro-3-methoxyphenyl)-N-methylpyrimidin-4-amine
• 别名: 5-fluoro-2-(2-fluoro-3-methoxyphenyl)-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.304707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6778264
• LogD (pH = 7.4): 2.6788938
• Log P: 2.6789074
• 摩尔折射率: 75.5367 cm^3
• 极化性: 23.71318 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.45
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3