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

• ChemBase编号: 646171
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nc(NC(c2nc(no2)CC)C)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)NC(c1onc(n1)CC)C
• InChI: InChI=1S/C16H24N6O2/c1-4-12-10-14(17-11(3)15-19-13(5-2)21-24-15)20-16(18-12)22-6-8-23-9-7-22/h10-11H,4-9H2,1-3H3,(H,17,18,20)
• InChIKey: MFKHVFNNVSUQNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.169302
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3339336
• LogD (pH = 7.4): 2.6435666
• Log P: 2.9672585
• 摩尔折射率: 94.198 cm^3
• 极化性: 33.796497 Å^3
• 极化表面积: 89.2 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: 2.0
• LOG S: -3.33
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6