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

• ChemBase编号: 571602
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(noc1C)CN(c1nc(nc(c1)C1CNCCC1)C)CC
• Canonical SMILES: CCN(c1cc(nc(n1)C)C1CCCNC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H24N6O/c1-4-22(10-15-20-12(3)23-21-15)16-8-14(18-11(2)19-16)13-6-5-7-17-9-13/h8,13,17H,4-7,9-10H2,1-3H3
• InChIKey: JOSSOADCAGNXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0887775
• LogD (pH = 7.4): 0.05981883
• Log P: 2.3257933
• 摩尔折射率: 90.8866 cm^3
• 极化性: 33.373966 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.34
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5