3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 531689
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c12c(ncn(c1=O)Cc1nc(no1)Cc1ccccc1)sc(c2)CC
• Canonical SMILES: CCc1cc2c(s1)ncn(c2=O)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H16N4O2S/c1-2-13-9-14-17(25-13)19-11-22(18(14)23)10-16-20-15(21-24-16)8-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3
• InChIKey: JWTQWLRRUOMKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6655066
• LogD (pH = 7.4): 3.6655784
• Log P: 3.6655793
• 摩尔折射率: 97.5441 cm^3
• 极化性: 35.2088 Å^3
• 极化表面积: 71.59 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: 2.53
• LOG S: -3.93
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5