6-(2,5-difluorobenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 531391
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: N1(C(=O)c2c(ccc(c2)F)F)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C17H17F2N3O/c1-10(2)5-16-20-7-11-8-22(9-15(11)21-16)17(23)13-6-12(18)3-4-14(13)19/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: FSIKPNTWSWEFDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1171222
• LogD (pH = 7.4): 3.1171887
• Log P: 3.1171896
• 摩尔折射率: 83.0728 cm^3
• 极化性: 30.605272 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3