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

• ChemBase编号: 839259
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(OC(C(=O)NCCc2cc(ncn2)O)C)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCCc1ncnc(c1)O)C)C
• InChI: InChI=1S/C17H21N3O3/c1-11-4-5-12(2)15(8-11)23-13(3)17(22)18-7-6-14-9-16(21)20-10-19-14/h4-5,8-10,13H,6-7H2,1-3H3,(H,18,22)(H,19,20,21)
• InChIKey: RLIGSPNOBQDJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.73258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.716235
• LogD (pH = 7.4): 2.716218
• Log P: 2.716238
• 摩尔折射率: 87.6495 cm^3
• 极化性: 33.372 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.54
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6