7-tert-butyl-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

• ChemBase编号: 45083
• 分子式: C13H12F6N4O
• 平均质量: 354.2509992
• 单一同位素质量: 354.09153034
• SMILES: c12c(cn(c1nc(nc2C(F)(F)F)C(F)(F)F)C(C)(C)C)C(=O)N
• Canonical SMILES: NC(=O)c1cn(c2c1c(nc(n2)C(F)(F)F)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C13H12F6N4O/c1-11(2,3)23-4-5(8(20)24)6-7(12(14,15)16)21-10(13(17,18)19)22-9(6)23/h4H,1-3H3,(H2,20,24)
• InChIKey: ZKRDDVSPCWNRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-tert-butyl-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• IUPAC传统名: 7-tert-butyl-2,4-bis(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
• 别名: 7-(tert-Butyl)-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

登记号

• MDL号: MFCD12827804
• PubChem SID: 162049846
• PubChem CID: 45588332

理论计算性质

• Acid pKa: 14.104968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2864466
• LogD (pH = 7.4): 3.2864466
• Log P: 3.2864466
• 摩尔折射率: 72.7784 cm^3
• 极化性: 25.99571 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: > 140 (dec) °C; >140° Dec

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%