2-(2-hydroxyphenoxy)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 434389
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(ncc(c1C)C(NC(=O)COc1c(O)cccc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)COc1ccccc1O
• InChI: InChI=1S/C20H20N4O3/c1-13(23-19(26)12-27-18-6-4-3-5-17(18)25)16-11-22-20(24-14(16)2)15-7-9-21-10-8-15/h3-11,13,25H,12H2,1-2H3,(H,23,26)
• InChIKey: IBVLJSAZRLFNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.925411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.990934
• LogD (pH = 7.4): 1.9923552
• Log P: 1.9936774
• 摩尔折射率: 110.847 cm^3
• 极化性: 39.130276 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.2
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6