2-ethyl-6-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 839277
• 分子式: C17H15F4N3O2
• 平均质量: 369.3135128
• 单一同位素质量: 369.11003962
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C17H15F4N3O2/c1-2-14-22-7-10-8-24(9-12(10)23-14)15(25)11-5-3-4-6-13(11)26-17(20,21)16(18)19/h3-7,16H,2,8-9H2,1H3
• InChIKey: GTFJMGXXSNWXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.811527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.065626
• LogD (pH = 7.4): 3.0657036
• Log P: 3.0657046
• 摩尔折射率: 85.0791 cm^3
• 极化性: 31.0884 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4