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

• ChemBase编号: 561256
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(C(=O)c2c(F)cccc2OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1cccc(c1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)F
• InChI: InChI=1S/C18H20FN3O2/c1-18(2,3)17-20-8-11-9-22(10-13(11)21-17)16(23)15-12(19)6-5-7-14(15)24-4/h5-8H,9-10H2,1-4H3
• InChIKey: OIQQESJRJNOGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2-fluoro-6-methoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2-fluoro-6-methoxybenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(2-fluoro-6-methoxybenzoyl)-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): 3.1725047
• LogD (pH = 7.4): 3.17254
• Log P: 3.1725404
• 摩尔折射率: 89.2455 cm^3
• 极化性: 33.415913 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: 0.74
• LOG S: -2.23
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3