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

• ChemBase编号: 594158
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: c12c(=O)n(cnc1ccs2)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)Cn1cnc2c(c1=O)scc2)C
• InChI: InChI=1S/C12H12N4O2S/c1-7(2)11-14-9(18-15-11)5-16-6-13-8-3-4-19-10(8)12(16)17/h3-4,6-7H,5H2,1-2H3
• InChIKey: LJIUVVTUENSMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]thieno[3,2-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): 2.1235223
• LogD (pH = 7.4): 2.123568
• Log P: 2.1235688
• 摩尔折射率: 73.0675 cm^3
• 极化性: 25.77827 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: 0.86
• LOG S: -1.95
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3