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

• ChemBase编号: 616342
• 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)C(C)(C)C)C1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H20FN3O/c1-18(2,3)17-20-9-13-10-22(11-15(13)21-17)16(23)8-12-5-4-6-14(19)7-12/h4-7,9H,8,10-11H2,1-3H3
• InChIKey: PIQKIPUIHVEXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3-fluorophenyl)ethanone
• 别名: 2-tert-butyl-6-[(3-fluorophenyl)acetyl]-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): 3.4450765
• LogD (pH = 7.4): 3.445112
• Log P: 3.4451125
• 摩尔折射率: 86.8337 cm^3
• 极化性: 32.920395 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: 1.87
• LOG S: -3.08
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3