5-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyridin-3-amine

• ChemBase编号: 734771
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc(c2cc(N)cnc2)cc(n1)CC)N1CCCCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cncc(c1)N)N1CCCCC1
• InChI: InChI=1S/C16H21N5/c1-2-14-9-15(12-8-13(17)11-18-10-12)20-16(19-14)21-6-4-3-5-7-21/h8-11H,2-7,17H2,1H3
• InChIKey: IZFIPVBOEZLMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyridin-3-amine
• IUPAC传统名: 5-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyridin-3-amine
• 别名: 5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)pyridin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4217687
• LogD (pH = 7.4): 2.5041566
• Log P: 2.5053148
• 摩尔折射率: 85.765 cm^3
• 极化性: 32.971973 Å^3
• 极化表面积: 67.93 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: 2.66
• LOG S: -3.54
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3