5-fluoro-N-methyl-2-(pyrimidin-5-yl)pyrimidin-4-amine

• ChemBase编号: 532945
• 分子式: C9H8FN5
• 平均质量: 205.1917232
• 单一同位素质量: 205.0763735
• SMILES: n1c(ncc(c1NC)F)c1cncnc1
• Canonical SMILES: CNc1nc(ncc1F)c1cncnc1
• InChI: InChI=1S/C9H8FN5/c1-11-9-7(10)4-14-8(15-9)6-2-12-5-13-3-6/h2-5H,1H3,(H,11,14,15)
• InChIKey: ZWHUKDQCWWXQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-2-(pyrimidin-5-yl)pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N-methyl-2-(pyrimidin-5-yl)pyrimidin-4-amine
• 别名: 5-fluoro-N-methyl-2,5'-bipyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.306007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71249795
• LogD (pH = 7.4): 0.7142709
• Log P: 0.71429354
• 摩尔折射率: 65.5214 cm^3
• 极化性: 19.719908 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.05
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 2