3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one

• ChemBase编号: 838878
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C21H28N4O3/c1-14-13-24(17-5-7-18(28-4)8-6-17)11-12-25(14)20(26)10-9-19-15(2)22-21(27)23-16(19)3/h5-8,14H,9-13H2,1-4H3,(H,22,23,27)
• InChIKey: KGURFOYBTMZREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• 别名: 5-{3-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3880205
• LogD (pH = 7.4): 2.4073145
• Log P: 2.4075665
• 摩尔折射率: 108.787 cm^3
• 极化性: 41.151558 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.34
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5