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

• ChemBase编号: 642775
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(sc(c2CC)C)ncnc1N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1ncnc2c1c(CC)c(s2)C)C
• InChI: InChI=1S/C15H19N5OS/c1-5-10-9(3)22-15-13(10)14(16-8-17-15)20(4)7-12-19-18-11(6-2)21-12/h8H,5-7H2,1-4H3
• InChIKey: IVQQDQFJAFFMQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1960828
• LogD (pH = 7.4): 3.202176
• Log P: 3.2022545
• 摩尔折射率: 89.3884 cm^3
• 极化性: 32.56932 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.55
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5