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

• ChemBase编号: 679478
• 分子式: C13H14N4O2S2
• 平均质量: 322.40586
• 单一同位素质量: 322.05581771
• SMILES: c12c(ncn(c1=O)Cc1nc(no1)CSC)sc(c2)CC
• Canonical SMILES: CSCc1noc(n1)Cn1cnc2c(c1=O)cc(s2)CC
• InChI: InChI=1S/C13H14N4O2S2/c1-3-8-4-9-12(21-8)14-7-17(13(9)18)5-11-15-10(6-20-2)16-19-11/h4,7H,3,5-6H2,1-2H3
• InChIKey: CAPORVOBWAVCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)thieno[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): 2.4111078
• LogD (pH = 7.4): 2.411186
• Log P: 2.411187
• 摩尔折射率: 85.3024 cm^3
• 极化性: 30.670511 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: 1.17
• LOG S: -2.55
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5