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

• ChemBase编号: 758403
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C20H25N3O/c1-12-7-14(3)16(8-13(12)2)18(24)23-10-15-9-21-19(20(4,5)6)22-17(15)11-23/h7-9H,10-11H2,1-6H3
• InChIKey: DXBMEDHYAFIMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2,4,5-trimethylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2,4,5-trimethylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-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): 4.721039
• LogD (pH = 7.4): 4.721074
• Log P: 4.7210746
• 摩尔折射率: 97.6895 cm^3
• 极化性: 36.49423 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: 2.16
• LOG S: -3.4
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2