2-tert-butyl-6-(4-ethoxy-3-methoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 356442
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCOc1ccc(cc1OC)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-6-26-16-8-7-13(9-17(16)25-5)18(24)23-11-14-10-21-19(20(2,3)4)22-15(14)12-23/h7-10H,6,11-12H2,1-5H3
• InChIKey: ANQIZGZGMGLRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(4-ethoxy-3-methoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(4-ethoxy-3-methoxybenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(4-ethoxy-3-methoxybenzoyl)-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): 3.1792338
• LogD (pH = 7.4): 3.1792693
• Log P: 3.1792698
• 摩尔折射率: 100.2409 cm^3
• 极化性: 38.085575 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: 2.31
• LOG S: -3.76
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5