4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-N,N-dimethylbenzamide

• ChemBase编号: 574162
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: n1c(ncc(c1NC)F)c1ccc(C(=O)N(C)C)cc1
• Canonical SMILES: CNc1nc(ncc1F)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C14H15FN4O/c1-16-13-11(15)8-17-12(18-13)9-4-6-10(7-5-9)14(20)19(2)3/h4-8H,1-3H3,(H,16,17,18)
• InChIKey: IVIDOKBNTXLREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-N,N-dimethylbenzamide
• 别名: 4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 17.40445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9688421
• LogD (pH = 7.4): 1.9767652
• Log P: 1.9768672
• 摩尔折射率: 87.7289 cm^3
• 极化性: 27.98298 Å^3
• 极化表面积: 58.12 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: 1.33
• LOG S: -2.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3