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

• ChemBase编号: 628856
• 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)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-12-6-4-5-7-15(12)21-17(24)11-16(23)19-8-9-22-14(3)10-13(2)20-18(22)25/h4-7,10H,8-9,11H2,1-3H3,(H,19,23)(H,21,24)
• InChIKey: SQZHGJWQOBBBFC-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-methylphenyl)propanediamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.184613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8972317
• LogD (pH = 7.4): 0.8972313
• Log P: 0.89723194
• 摩尔折射率: 97.3273 cm^3
• 极化性: 35.74429 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.15
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6