5-fluoro-N-methyl-2-(2,4,6-trimethylphenyl)pyrimidin-4-amine

• ChemBase编号: 519997
• 分子式: C14H16FN3
• 平均质量: 245.2953432
• 单一同位素质量: 245.13282575
• SMILES: c1(nc(c(cn1)F)NC)c1c(cc(cc1C)C)C
• Canonical SMILES: CNc1nc(ncc1F)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C14H16FN3/c1-8-5-9(2)12(10(3)6-8)14-17-7-11(15)13(16-4)18-14/h5-7H,1-4H3,(H,16,17,18)
• InChIKey: DQYAMHPVRGQGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-2-(2,4,6-trimethylphenyl)pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N-methyl-2-(2,4,6-trimethylphenyl)pyrimidin-4-amine
• 别名: 5-fluoro-2-mesityl-N-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.416056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.22304
• LogD (pH = 7.4): 4.227386
• Log P: 4.2274413
• 摩尔折射率: 83.9807 cm^3
• 极化性: 26.73123 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.14
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 2