2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline

• ChemBase编号: 676265
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(N2CCN(Cc3nc4c(OC)cccc4cc3)CC2)nc(cnc1C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H25N5O/c1-15-13-22-16(2)21(23-15)26-11-9-25(10-12-26)14-18-8-7-17-5-4-6-19(27-3)20(17)24-18/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: DBGIAYBBEUPGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline
• IUPAC传统名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline
• 别名: 2-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2764448
• LogD (pH = 7.4): 2.1215584
• Log P: 2.1561906
• 摩尔折射率: 106.1943 cm^3
• 极化性: 41.95733 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 2.78
• LOG S: -3.39
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3