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

• ChemBase编号: 742457
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: N1(C(=O)c2c(cc(cc2)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C17H19N3O/c1-4-16-18-8-13-9-20(10-15(13)19-16)17(21)14-6-5-11(2)7-12(14)3/h5-8H,4,9-10H2,1-3H3
• InChIKey: XBFNBKGSGLOTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,4-dimethylbenzoyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(2,4-dimethylbenzoyl)-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-(2,4-dimethylbenzoyl)-2-ethyl-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): 3.0946126
• LogD (pH = 7.4): 3.094691
• Log P: 3.094692
• 摩尔折射率: 83.5728 cm^3
• 极化性: 31.045782 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: 1.01
• LOG S: -2.12
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2