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

• ChemBase编号: 733192
• 分子式: C12H12FN3O
• 平均质量: 233.2415832
• 单一同位素质量: 233.09644024
• SMILES: n1c(ncc(c1NC)F)c1cc(OC)ccc1
• Canonical SMILES: CNc1nc(ncc1F)c1cccc(c1)OC
• InChI: InChI=1S/C12H12FN3O/c1-14-12-10(13)7-15-11(16-12)8-4-3-5-9(6-8)17-2/h3-7H,1-2H3,(H,14,15,16)
• InChIKey: LPLJIZXIIJLWJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.405035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5231545
• LogD (pH = 7.4): 2.531825
• Log P: 2.5319366
• 摩尔折射率: 75.3203 cm^3
• 极化性: 23.973824 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: -3.32
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3