2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 820699
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2nc3c(nc2C)cccc3)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H24N6/c1-14-15(2)21-13-22-20(14)26-10-8-25(9-11-26)12-19-16(3)23-17-6-4-5-7-18(17)24-19/h4-7,13H,8-12H2,1-3H3
• InChIKey: BEPWFMXXXCRHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1303079
• LogD (pH = 7.4): 2.4537537
• Log P: 2.5072956
• 摩尔折射率: 103.2215 cm^3
• 极化性: 40.31038 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.45
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3