2,3-dimethyl-6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]quinoxaline

• ChemBase编号: 656442
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H23N5O/c1-14-5-4-8-22-20(14)25-9-11-26(12-10-25)21(27)17-6-7-18-19(13-17)24-16(3)15(2)23-18/h4-8,13H,9-12H2,1-3H3
• InChIKey: VBVLZFWIEFOWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3290329
• LogD (pH = 7.4): 2.3731894
• Log P: 2.4882574
• 摩尔折射率: 105.2516 cm^3
• 极化性: 40.657085 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2