2-(3,5-dimethoxyphenyl)-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase编号: 723497
• 分子式: C13H14FN3O2
• 平均质量: 263.2675632
• 单一同位素质量: 263.10700492
• SMILES: n1c(ncc(c1NC)F)c1cc(cc(c1)OC)OC
• Canonical SMILES: CNc1nc(ncc1F)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C13H14FN3O2/c1-15-13-11(14)7-16-12(17-13)8-4-9(18-2)6-10(5-8)19-3/h4-7H,1-3H3,(H,15,16,17)
• InChIKey: XQYFYXFRGMODKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.3358526
• 摩尔折射率: 81.7835 cm^3
• 极化性: 26.513834 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.39483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3286479
• LogD (pH = 7.4): 2.335761

Provided by Chembridge

• Log P: 2.89
• LOG S: -3.59
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1