tert-butyl 2-methanesulfonyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

• ChemBase编号: 76231
• 分子式: C12H17N3O4S
• 平均质量: 299.34608
• 单一同位素质量: 299.09397704
• SMILES: O=C(N1Cc2c(cnc(n2)S(=O)(=O)C)C1)OC(C)(C)C
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3
• InChIKey: OWHKZXFLURWFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-methanesulfonyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• IUPAC传统名: tert-butyl 2-methanesulfonyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• 别名: tert-Butyl 5,7-dihydro-2-(methylsulphonyl)-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate; 5,7-Dihydro-2-(methylsulphonyl)-6H-pyrrolo[3,4-d]pyrimidine, N6-BOC protected

登记号

• PubChem SID: 162104371
• PubChem CID: 18442821

理论计算性质

• Acid pKa: 19.065296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2430711
• LogD (pH = 7.4): 0.2430711
• Log P: 0.2430711
• 摩尔折射率: 72.9474 cm^3
• 极化性: 28.717476 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant