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

• ChemBase编号: 714932
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nc(nc(c1C)C)N)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1nc(N)nc(c1C)C
• InChI: InChI=1S/C15H22N6O2/c1-4-13-18-12(20-23-13)7-11-8-21(5-6-22-11)14-9(2)10(3)17-15(16)19-14/h11H,4-8H2,1-3H3,(H2,16,17,19)
• InChIKey: NZUFYWQKZWTUCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.799318
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.46318713
• LogD (pH = 7.4): 1.710846
• Log P: 2.2077649
• 摩尔折射率: 88.9946 cm^3
• 极化性: 31.820204 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.94
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 4