2-({6-[4-(quinolin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 495731
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(N2CCN(Cc3c4c(ncc3)cccc4)CC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c27-12-7-22-19-13-20(24-15-23-19)26-10-8-25(9-11-26)14-16-5-6-21-18-4-2-1-3-17(16)18/h1-6,13,15,27H,7-12,14H2,(H,22,23,24)
• InChIKey: LUDIPNVLDIXEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-(quinolin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[4-(quinolin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[4-(quinolin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585679
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3467944
• LogD (pH = 7.4): 1.2394791
• Log P: 1.8586178
• 摩尔折射率: 108.848 cm^3
• 极化性: 41.329205 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.16
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6