3-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinoline

• ChemBase编号: 784177
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc(ncc1C)C)N1CCN(Cc2cc3c(nc2)cccc3)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCN(CC1)Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C20H23N5/c1-15-12-21-16(2)23-20(15)25-9-7-24(8-10-25)14-17-11-18-5-3-4-6-19(18)22-13-17/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: NOAOICSUWPQFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinoline
• IUPAC传统名: 3-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinoline
• 别名: 3-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinoline

理论计算性质

Provided by Chembridge

• Log P: 2.49
• LOG S: -2.75
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 101.714 cm^3
• 极化性: 39.45813 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3179852
• LogD (pH = 7.4): 3.303696
• Log P: 3.5907075