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

• ChemBase编号: 618472
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(N2CCC(CC2)NCCOc2nonc2C)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCOc1nonc1C
• InChI: InChI=1S/C16H24N6O2/c1-11-10-12(2)19-16(18-11)22-7-4-14(5-8-22)17-6-9-23-15-13(3)20-24-21-15/h10,14,17H,4-9H2,1-3H3
• InChIKey: BYVBGOIGPNRTTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.51

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5573883
• LogD (pH = 7.4): -1.2120094
• Log P: 0.70178646
• 摩尔折射率: 92.2641 cm^3
• 极化性: 34.092533 Å^3
• 极化表面积: 89.2 Å^2