2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 736732
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H27N5O2/c1-13-12-24(16-5-7-17(27-4)8-6-16)9-10-25(13)19(26)11-18-14(2)22-20(21)23-15(18)3/h5-8,13H,9-12H2,1-4H3,(H2,21,22,23)
• InChIKey: QUPMGCKDETWRCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2469425
• LogD (pH = 7.4): 1.4347379
• Log P: 1.4376372
• 摩尔折射率: 106.9055 cm^3
• 极化性: 39.83149 Å^3
• 极化表面积: 84.58 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: 1.42
• LOG S: -3.11
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4