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

• ChemBase编号: 740709
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-11-5-6-15(12(2)9-11)21-17(24)16(23)19-7-8-22-14(4)10-13(3)20-18(22)25/h5-6,9-10H,7-8H2,1-4H3,(H,19,23)(H,21,24)
• InChIKey: CFEGNQVELWGDPA-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'-(2,4-dimethylphenyl)ethanediamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.542535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4780185
• LogD (pH = 7.4): 1.4779896
• Log P: 1.478019
• 摩尔折射率: 97.8193 cm^3
• 极化性: 35.66775 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5