2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 826212
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cc1c(C)nc(nc1C)N)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-13-7-5-6-8-18(13)24-9-10-25(14(2)12-24)19(26)11-17-15(3)22-20(21)23-16(17)4/h5-8,14H,9-12H2,1-4H3,(H2,21,22,23)
• InChIKey: FSUBAWDFSWPXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9290831
• LogD (pH = 7.4): 2.1059742
• Log P: 2.1087298
• 摩尔折射率: 105.4835 cm^3
• 极化性: 39.072567 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.54
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3