N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide

• ChemBase编号: 688605
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H24N4O4/c1-4-27-16-8-6-5-7-15(16)22-18(25)12-17(24)20-9-10-23-14(3)11-13(2)21-19(23)26/h5-8,11H,4,9-10,12H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: XWCUJQCNWAIEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(2-ethoxyphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.164552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58294696
• LogD (pH = 7.4): 0.58294016
• Log P: 0.58294725
• 摩尔折射率: 103.4979 cm^3
• 极化性: 38.357246 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.51
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8