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

• ChemBase编号: 504373
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C16H19N5O2S/c1-3-14-19-13(20-23-14)8-11-9-21(5-6-22-11)16-15-12(4-7-24-15)17-10(2)18-16/h4,7,11H,3,5-6,8-9H2,1-2H3
• InChIKey: KNVRQBXVPVGZBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4015188
• LogD (pH = 7.4): 3.4664993
• Log P: 3.467395
• 摩尔折射率: 92.308 cm^3
• 极化性: 35.053 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: 1.49
• LOG S: -4.43
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4