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

• ChemBase编号: 529412
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(onc1CCNc1cc(N2CCCCC2)ncn1)C1CC1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H22N6O/c1-2-8-22(9-3-1)15-10-14(18-11-19-15)17-7-6-13-20-16(23-21-13)12-4-5-12/h10-12H,1-9H2,(H,17,18,19)
• InChIKey: WYUJXKHMDQCWJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4360542
• LogD (pH = 7.4): 2.7350233
• Log P: 2.8971932
• 摩尔折射率: 91.3924 cm^3
• 极化性: 32.351093 Å^3
• 极化表面积: 79.97 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: 1
• Log P: 2.53
• LOG S: -3.65
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6