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

• ChemBase编号: 709911
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C24H25N3O2/c1-15-9-17(3)21(10-16(15)2)24(28)27-13-19-12-25-23(26-22(19)14-27)11-18-5-7-20(29-4)8-6-18/h5-10,12H,11,13-14H2,1-4H3
• InChIKey: NNHJXKBGYCWIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-6-(2,4,5-trimethylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-6-(2,4,5-trimethylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-(4-methoxybenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5555463
• LogD (pH = 7.4): 4.555562
• Log P: 4.555562
• 摩尔折射率: 115.1722 cm^3
• 极化性: 43.078224 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.27
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4