4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 438949
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CN(C(=O)CCc2c(nc(nc2C)O)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H24N4O3/c1-13-4-6-16(7-5-13)24-11-10-23(12-19(24)26)18(25)9-8-17-14(2)21-20(27)22-15(17)3/h4-7H,8-12H2,1-3H3,(H,21,22,27)
• InChIKey: SQPZGOTXEJIXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.360769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5286639
• LogD (pH = 7.4): 1.5286701
• Log P: 1.5286707
• 摩尔折射率: 101.9064 cm^3
• 极化性: 38.623547 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4