6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2,3-dimethylquinoxaline

• ChemBase编号: 817878
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(N2CCN(C(=O)c3cc4nc(c(nc4cc3)C)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H24N6O/c1-13-11-14(2)23-21(22-13)27-9-7-26(8-10-27)20(28)17-5-6-18-19(12-17)25-16(4)15(3)24-18/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: XVDRUZYZOMIWFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5045177
• LogD (pH = 7.4): 1.6144636
• Log P: 1.6160669
• 摩尔折射率: 107.8471 cm^3
• 极化性: 41.52275 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.69
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2