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

• ChemBase编号: 535625
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(nc(c1CC)C)N)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nc(N)nc(c1CC)C
• InChI: InChI=1S/C17H26N6O2/c1-4-13-11(2)19-17(18)21-15(13)23-8-5-6-12(10-23)16-20-14(22-25-16)7-9-24-3/h12H,4-10H2,1-3H3,(H2,18,19,21)
• InChIKey: PQAYRFPQVWRPHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.742512
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9170778
• LogD (pH = 7.4): 2.165381
• Log P: 2.6611068
• 摩尔折射率: 98.8207 cm^3
• 极化性: 35.479782 Å^3
• 极化表面积: 103.19 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.98
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 6