6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-amine

• ChemBase编号: 531322
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1c(ncnc1N)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc(c1)N)N1CCCCC1
• InChI: InChI=1S/C17H22N4/c1-13(21-9-3-2-4-10-21)14-5-7-15(8-6-14)16-11-17(18)20-12-19-16/h5-8,11-13H,2-4,9-10H2,1H3,(H2,18,19,20)
• InChIKey: SDVQHLPRECPYAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44710064
• LogD (pH = 7.4): 0.81440026
• Log P: 3.0566807
• 摩尔折射率: 87.6039 cm^3
• 极化性: 34.37031 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.18
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3