2,3-dimethyl-6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}quinoxaline

• ChemBase编号: 580644
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)c2cc3nc(c(nc3cc2)C)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H24N6O/c1-14-15(2)23-18-12-16(4-5-17(18)22-14)20(27)26-10-8-25(9-11-26)13-19-21-6-7-24(19)3/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: KTJKBBRMUCNILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}quinoxaline
• 别名: 2,3-dimethyl-6-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 0.0069931527
• LogD (pH = 7.4): 0.58953416
• Log P: 0.6097763
• 摩尔折射率: 103.3464 cm^3
• 极化性: 40.588158 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.31
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3