1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}piperidin-4-amine

• ChemBase编号: 415850
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCOc1nonc1C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCOc1nonc1C
• InChI: InChI=1S/C17H26N6O2/c1-4-14-11-16(20-13(3)19-14)23-8-5-15(6-9-23)18-7-10-24-17-12(2)21-25-22-17/h11,15,18H,4-10H2,1-3H3
• InChIKey: NEAYGFBWAJVBEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5491924
• LogD (pH = 7.4): 0.0072691943
• Log P: 2.0315993
• 摩尔折射率: 97.2914 cm^3
• 极化性: 35.92218 Å^3
• 极化表面积: 89.2 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: 7
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.01
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7