2-phenyl-6-(2,4,5-trimethylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 422687
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C22H21N3O/c1-14-9-16(3)19(10-15(14)2)22(26)25-12-18-11-23-21(24-20(18)13-25)17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3
• InChIKey: CWXREIKBXVWYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-6-(2,4,5-trimethylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-phenyl-6-(2,4,5-trimethylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-phenyl-6-(2,4,5-trimethylbenzoyl)-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): 4.7888513
• LogD (pH = 7.4): 4.7888684
• Log P: 4.7888684
• 摩尔折射率: 114.7738 cm^3
• 极化性: 39.502 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.52
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2