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

• ChemBase编号: 348457
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)c2c(CC)cccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCc1ccccc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H23N3O/c1-5-13-8-6-7-9-15(13)17(23)22-11-14-10-20-18(19(2,3)4)21-16(14)12-22/h6-10H,5,11-12H2,1-4H3
• InChIKey: ATVBEGVAQUXYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2-ethylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2-ethylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(2-ethylbenzoyl)-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): 4.141664
• LogD (pH = 7.4): 4.1416993
• Log P: 4.1417
• 摩尔折射率: 92.2081 cm^3
• 极化性: 34.806595 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: 1.77
• LOG S: -2.97
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3