5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-8-methylquinoline

• ChemBase编号: 434083
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(N2CCN(Cc3c4c(nccc4)c(cc3)C)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H25N5/c1-3-18-13-20(24-15-23-18)26-11-9-25(10-12-26)14-17-7-6-16(2)21-19(17)5-4-8-22-21/h4-8,13,15H,3,9-12,14H2,1-2H3
• InChIKey: DFTXVUIWVQTICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-8-methylquinoline
• IUPAC传统名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-8-methylquinoline
• 别名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-8-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2097836
• LogD (pH = 7.4): 3.2091615
• Log P: 3.8268116
• 摩尔折射率: 106.308 cm^3
• 极化性: 41.302197 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4