3-[5-(4-fluorophenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanamide

• ChemBase编号: 614630
• 分子式: C15H12FN3O2S
• 平均质量: 317.3380832
• 单一同位素质量: 317.06342586
• SMILES: c12c(=O)n(cnc1scc2c1ccc(cc1)F)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cnc2c(c1=O)c(cs2)c1ccc(cc1)F
• InChI: InChI=1S/C15H12FN3O2S/c16-10-3-1-9(2-4-10)11-7-22-14-13(11)15(21)19(8-18-14)6-5-12(17)20/h1-4,7-8H,5-6H2,(H2,17,20)
• InChIKey: ROCCVMODDCVGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-fluorophenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanamide
• IUPAC传统名: 3-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
• 别名: 3-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.397712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.592721
• LogD (pH = 7.4): 1.5928351
• Log P: 1.5928365
• 摩尔折射率: 82.0206 cm^3
• 极化性: 31.047039 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.83
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 4