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

• ChemBase编号: 761454
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1c(C)nc(nc1C)O)c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-14-7-5-6-8-19(14)24-11-12-25(15(2)13-24)20(26)10-9-18-16(3)22-21(27)23-17(18)4/h5-8,15H,9-13H2,1-4H3,(H,22,23,27)
• InChIKey: IYHAFZXAUYSIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0701618
• LogD (pH = 7.4): 3.0785506
• Log P: 3.078659
• 摩尔折射率: 107.365 cm^3
• 极化性: 40.38939 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4