5-(4-fluorophenyl)-3-(1-hydroxybutan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 757700
• 分子式: C16H15FN2O2S
• 平均质量: 318.3659032
• 单一同位素质量: 318.08382695
• SMILES: c12c(=O)n(cnc1scc2c1ccc(cc1)F)C(CO)CC
• Canonical SMILES: CCC(n1cnc2c(c1=O)c(cs2)c1ccc(cc1)F)CO
• InChI: InChI=1S/C16H15FN2O2S/c1-2-12(7-20)19-9-18-15-14(16(19)21)13(8-22-15)10-3-5-11(17)6-4-10/h3-6,8-9,12,20H,2,7H2,1H3
• InChIKey: LDFWVZQBBPRNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-3-(1-hydroxybutan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-(4-fluorophenyl)-3-(1-hydroxybutan-2-yl)thieno[2,3-d]pyrimidin-4-one
• 别名: 5-(4-fluorophenyl)-3-[1-(hydroxymethyl)propyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.0787735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9337018
• LogD (pH = 7.4): 2.9337776
• Log P: 2.9337785
• 摩尔折射率: 84.6495 cm^3
• 极化性: 32.26821 Å^3
• 极化表面积: 52.9 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: 2.65
• LOG S: -3.79
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4