3,5-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 570265
• 分子式: C14H14N4O3S
• 平均质量: 318.35096
• 单一同位素质量: 318.07866133
• SMILES: c12c(sc(c3nc(no3)C3COCC3)c1C)ncn(c2=O)C
• Canonical SMILES: Cc1c(sc2c1c(=O)n(cn2)C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O3S/c1-7-9-13(15-6-18(2)14(9)19)22-10(7)12-16-11(17-21-12)8-3-4-20-5-8/h6,8H,3-5H2,1-2H3
• InChIKey: XKEKZORFASGONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3,5-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3,5-dimethyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3568046
• LogD (pH = 7.4): 1.3568244
• Log P: 1.3568246
• 摩尔折射率: 93.2249 cm^3
• 极化性: 30.060852 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.98
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 2