N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 641093
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H22N6O2/c1-25-9-11-26(12-10-25)18-14(5-4-8-21-18)13-22-19(27)17-20(28)24-16-7-3-2-6-15(16)23-17/h2-8H,9-13H2,1H3,(H,22,27)(H,24,28)
• InChIKey: VBPOKAPCRXHUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.988711
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33374864
• LogD (pH = 7.4): 1.3524477
• Log P: 1.6617045
• 摩尔折射率: 110.7163 cm^3
• 极化性: 39.924934 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.46
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4