2-ethyl-6-[4-(4-methylphenyl)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 444006
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)C)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C22H21N3O/c1-3-21-23-12-19-13-25(14-20(19)24-21)22(26)18-10-8-17(9-11-18)16-6-4-15(2)5-7-16/h4-12H,3,13-14H2,1-2H3
• InChIKey: HDKJXIVCSRSEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-[4-(4-methylphenyl)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-[4-(4-methylphenyl)benzoyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-[(4'-methylbiphenyl-4-yl)carbonyl]-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): 4.25176
• LogD (pH = 7.4): 4.251838
• Log P: 4.2518396
• 摩尔折射率: 103.6678 cm^3
• 极化性: 40.266796 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: 2.19
• LOG S: -3.57
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3