6-[3-(2-fluorophenyl)-3-phenylpropanoyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 589589
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)C(=O)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C22H20FN3O2/c1-14-24-20-13-26(12-18(20)22(28)25-14)21(27)11-17(15-7-3-2-4-8-15)16-9-5-6-10-19(16)23/h2-10,17H,11-13H2,1H3,(H,24,25,28)
• InChIKey: BDXSQTNXVYKAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-fluorophenyl)-3-phenylpropanoyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[3-(2-fluorophenyl)-3-phenylpropanoyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[3-(2-fluorophenyl)-3-phenylpropanoyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.938418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.057367
• LogD (pH = 7.4): 2.0465484
• Log P: 2.0575097
• 摩尔折射率: 104.7639 cm^3
• 极化性: 39.442036 Å^3
• 极化表面积: 61.77 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: 3.4
• LOG S: -4.86
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4