2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-4-methylquinoline

• ChemBase编号: 507795
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H25N5/c1-3-20-22-9-8-17(23-20)15-25-10-12-26(13-11-25)21-14-16(2)18-6-4-5-7-19(18)24-21/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: UPLNTUCILMHLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-4-methylquinoline
• IUPAC传统名: 2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-4-methylquinoline
• 别名: 2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-4-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.189597
• LogD (pH = 7.4): 4.3610754
• Log P: 4.398788
• 摩尔折射率: 105.8187 cm^3
• 极化性: 41.300655 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: 2.82
• LOG S: -3.14
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4