4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine

• ChemBase编号: 352033
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H21N5O2S/c1-4-14-20-13(21-24-14)7-12-8-22(5-6-23-12)16-15-10(2)11(3)25-17(15)19-9-18-16/h9,12H,4-8H2,1-3H3
• InChIKey: PORWSWQSTYGKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• 别名: 4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-5,6-dimethylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.000765
• LogD (pH = 7.4): 4.0071144
• Log P: 4.007196
• 摩尔折射率: 98.1057 cm^3
• 极化性: 36.16803 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4