N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 429689
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(noc1CCNc1cc(ncn1)C1CCNCC1)Cc1ccccc1
• Canonical SMILES: N1CCC(CC1)c1ncnc(c1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-4-15(5-3-1)12-19-25-20(27-26-19)8-11-22-18-13-17(23-14-24-18)16-6-9-21-10-7-16/h1-5,13-14,16,21H,6-12H2,(H,22,23,24)
• InChIKey: YNJYZOLWMIEXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.76738
• LogD (pH = 7.4): 0.09085007
• Log P: 2.5809789
• 摩尔折射率: 106.8541 cm^3
• 极化性: 39.264126 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.06
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 7