2-(2-chloro-6-methoxyphenyl)-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase编号: 856921
• 分子式: C12H11ClFN3O
• 平均质量: 267.6866432
• 单一同位素质量: 267.05746789
• SMILES: c1(nc(c(cn1)F)NC)c1c(Cl)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ncc(c(n1)NC)F)Cl
• InChI: InChI=1S/C12H11ClFN3O/c1-15-11-8(14)6-16-12(17-11)10-7(13)4-3-5-9(10)18-2/h3-6H,1-2H3,(H,15,16,17)
• InChIKey: CZUXAADATRGEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-5-fluoro-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-(2-chloro-6-methoxyphenyl)-5-fluoro-N-methylpyrimidin-4-amine
• 别名: 2-(2-chloro-6-methoxyphenyl)-5-fluoro-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.28418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.095627
• LogD (pH = 7.4): 3.0961185
• Log P: 3.096125
• 摩尔折射率: 80.1251 cm^3
• 极化性: 25.908758 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: 2.79
• LOG S: -3.54
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3