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

• ChemBase编号: 856366
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1ccc(cc1C(=O)N1Cc2c(C1)nc(nc2)CC(C)C)F
• InChI: InChI=1S/C18H20FN3O2/c1-11(2)6-17-20-8-12-9-22(10-15(12)21-17)18(23)14-7-13(19)4-5-16(14)24-3/h4-5,7-8,11H,6,9-10H2,1-3H3
• InChIKey: KIUXVJHUCYGXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-fluoro-2-methoxybenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(5-fluoro-2-methoxybenzoyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-(5-fluoro-2-methoxybenzoyl)-2-isobutyl-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): 2.7740676
• LogD (pH = 7.4): 2.774134
• Log P: 2.7741346
• 摩尔折射率: 89.3196 cm^3
• 极化性: 33.41504 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.94
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4