N-(2,3-dimethylquinoxalin-6-yl)-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 697024
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H22N6O/c1-14-15(2)23-19-12-16(5-6-18(19)22-14)24-20(27)26-10-8-25(9-11-26)17-4-3-7-21-13-17/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
• InChIKey: MXYYJQMYUBYVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylquinoxalin-6-yl)-4-(pyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylquinoxalin-6-yl)-4-(pyridin-3-yl)piperazine-1-carboxamide
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-4-pyridin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.110874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1459014
• LogD (pH = 7.4): 1.4281822
• Log P: 1.433903
• 摩尔折射率: 104.3582 cm^3
• 极化性: 40.226578 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 2.01
• LOG S: -3.56
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2