N-(2,5-dimethylphenyl)-N'-[2-(6-hydroxypyrimidin-4-yl)ethyl]propanediamide

• ChemBase编号: 712619
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCCc1cc(ncn1)O
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCc1ncnc(c1)O
• InChI: InChI=1S/C17H20N4O3/c1-11-3-4-12(2)14(7-11)21-17(24)9-16(23)18-6-5-13-8-15(22)20-10-19-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,23)(H,21,24)(H,19,20,22)
• InChIKey: XHZQUPYDUGSXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-[2-(6-hydroxypyrimidin-4-yl)ethyl]propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-[2-(6-hydroxypyrimidin-4-yl)ethyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-[2-(6-hydroxypyrimidin-4-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 11.717988
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9570974
• LogD (pH = 7.4): 1.9570798
• Log P: 1.9571005
• 摩尔折射率: 91.8149 cm^3
• 极化性: 33.908924 Å^3
• 极化表面积: 104.21 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: 3
• Log P: 0.82
• LOG S: -2.3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6