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

• ChemBase编号: 609772
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2,3)19-21-10-14-11-23(12-15(14)22-19)18(24)9-13-6-7-16(25-4)17(8-13)26-5/h6-8,10H,9,11-12H2,1-5H3
• InChIKey: BLIOELHXQSXMCU-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-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3,4-dimethoxyphenyl)ethanone
• 别名: 2-tert-butyl-6-[(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9059374
• LogD (pH = 7.4): 2.905973
• Log P: 2.9059734
• 摩尔折射率: 99.5437 cm^3
• 极化性: 38.299263 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5