6-(2,4-difluoro-3-methoxybenzoyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 389803
• 分子式: C16H15F2N3O2
• 平均质量: 319.3060064
• 单一同位素质量: 319.11323318
• SMILES: N1(C(=O)c2c(c(c(cc2)F)OC)F)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1F)OC)F
• InChI: InChI=1S/C16H15F2N3O2/c1-3-13-19-6-9-7-21(8-12(9)20-13)16(22)10-4-5-11(17)15(23-2)14(10)18/h4-6H,3,7-8H2,1-2H3
• InChIKey: FKABCBBNDHJETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.192856
• LogD (pH = 7.4): 2.1929345
• Log P: 2.1929355
• 摩尔折射率: 80.3864 cm^3
• 极化性: 29.514048 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.9
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3