N-(2,3-dimethylquinoxalin-6-yl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 722110
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc[nH]1)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H22N6O2/c1-13-14(2)23-18-12-15(5-6-16(18)22-13)24-20(28)26-10-8-25(9-11-26)19(27)17-4-3-7-21-17/h3-7,12,21H,8-11H2,1-2H3,(H,24,28)
• InChIKey: DEWZQCYHZJPAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylquinoxalin-6-yl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylquinoxalin-6-yl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-4-(1H-pyrrol-2-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.022431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8411812
• LogD (pH = 7.4): 0.8414054
• Log P: 0.84140927
• 摩尔折射率: 105.5946 cm^3
• 极化性: 40.53255 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.29
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 2