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

• ChemBase编号: 444993
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: c12c(=O)n(cnc1scc2)Cc1nc(on1)C1CCC1
• Canonical SMILES: O=c1n(cnc2c1ccs2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C13H12N4O2S/c18-13-9-4-5-20-12(9)14-7-17(13)6-10-15-11(19-16-10)8-2-1-3-8/h4-5,7-8H,1-3,6H2
• InChIKey: KDCORMRMNUKETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-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): 1.9011166
• LogD (pH = 7.4): 1.9012538
• Log P: 1.9012556
• 摩尔折射率: 75.2421 cm^3
• 极化性: 26.901306 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.1
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3