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

• ChemBase编号: 493423
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: N1(C(=O)c2c(c(F)ccc2)OC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1OC)F
• InChI: InChI=1S/C16H16FN3O2/c1-3-14-18-7-10-8-20(9-13(10)19-14)16(21)11-5-4-6-12(17)15(11)22-2/h4-7H,3,8-9H2,1-2H3
• InChIKey: NQBJGGVZLUIBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(3-fluoro-2-methoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-(3-fluoro-2-methoxybenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-(3-fluoro-2-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): 2.0458853
• LogD (pH = 7.4): 2.0459638
• Log P: 2.0459647
• 摩尔折射率: 80.17 cm^3
• 极化性: 29.753069 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: 0.56
• LOG S: -1.88
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3