2-(3-fluoro-4-hydroxyphenyl)-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 524448
• 分子式: C13H12FN3O2
• 平均质量: 261.2516832
• 单一同位素质量: 261.09135486
• SMILES: c1(c(ccc(c1)CC(=O)NCc1ncncc1)O)F
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)O)NCc1ccncn1
• InChI: InChI=1S/C13H12FN3O2/c14-11-5-9(1-2-12(11)18)6-13(19)16-7-10-3-4-15-8-17-10/h1-5,8,18H,6-7H2,(H,16,19)
• InChIKey: BLKFKZRGIRIXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-(pyrimidin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.406892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74874204
• LogD (pH = 7.4): 0.7088484
• Log P: 0.7492988
• 摩尔折射率: 67.0365 cm^3
• 极化性: 25.192179 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.24
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4