2-(2,5-dimethylphenoxy)-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide

• ChemBase编号: 581829
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(OC(C(=O)NCc2cc(ncn2)O)C)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCc1ncnc(c1)O)C)C
• InChI: InChI=1S/C16H19N3O3/c1-10-4-5-11(2)14(6-10)22-12(3)16(21)17-8-13-7-15(20)19-9-18-13/h4-7,9,12H,8H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: LVSMBKQZVUHYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.645745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4792235
• LogD (pH = 7.4): 2.479201
• Log P: 2.4792252
• 摩尔折射率: 82.9501 cm^3
• 极化性: 31.533665 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.26
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5