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

• ChemBase编号: 858639
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Fc1ccc(c(c1)C)CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H22FN3O/c1-12-7-15(20)6-5-13(12)8-17(24)23-10-14-9-21-18(19(2,3)4)22-16(14)11-23/h5-7,9H,8,10-11H2,1-4H3
• InChIKey: QRFHIMAAEJBBMK-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-(4-fluoro-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-fluoro-2-methylphenyl)ethanone
• 别名: 2-tert-butyl-6-[(4-fluoro-2-methylphenyl)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): 3.9448833
• LogD (pH = 7.4): 3.9449189
• Log P: 3.9449193
• 摩尔折射率: 91.8749 cm^3
• 极化性: 34.68244 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: 2.33
• LOG S: -3.58
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3