2-(3-fluorophenyl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 789784
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)Cc2cc(F)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H20FN3O/c1-12(2)6-17-20-9-14-10-22(11-16(14)21-17)18(23)8-13-4-3-5-15(19)7-13/h3-5,7,9,12H,6,8,10-11H2,1-2H3
• InChIKey: ZPMKNTMOCMPAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 6-[(3-fluorophenyl)acetyl]-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): 3.0466392
• LogD (pH = 7.4): 3.046706
• Log P: 3.0467067
• 摩尔折射率: 86.9078 cm^3
• 极化性: 32.92105 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.24
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4