1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3,3-dimethylbutan-1-one

• ChemBase编号: 548521
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CC(C)(C)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C20H25N3O2/c1-20(2,3)10-19(24)23-12-15-11-21-18(22-17(15)13-23)9-14-5-7-16(25-4)8-6-14/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: ZVSQTIJYWCLDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3,3-dimethylbutan-1-one
• 别名: 6-(3,3-dimethylbutanoyl)-2-(4-methoxybenzyl)-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): 3.0648193
• LogD (pH = 7.4): 3.064835
• Log P: 3.0648353
• 摩尔折射率: 97.6297 cm^3
• 极化性: 37.6148 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.64
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5