2-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 464658
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1c(ncnc1NCCO)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: OCCNc1ncnc(c1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H26N4O/c1-15(23-10-3-2-4-11-23)16-5-7-17(8-6-16)18-13-19(20-9-12-24)22-14-21-18/h5-8,13-15,24H,2-4,9-12H2,1H3,(H,20,21,22)
• InChIKey: RHVHPOBDYFANOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-({6-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81321484
• LogD (pH = 7.4): 0.42648596
• Log P: 2.6682827
• 摩尔折射率: 99.3896 cm^3
• 极化性: 38.64063 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.76
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6