tert-butyl 6-cyano-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

• ChemBase编号: 255506
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c12n(c(cc2)C#N)CCN(C(=O)OC(C)(C)C)C1C
• Canonical SMILES: CC1N(CCn2c1ccc2C#N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19N3O2/c1-10-12-6-5-11(9-15)17(12)8-7-16(10)13(18)19-14(2,3)4/h5-6,10H,7-8H2,1-4H3
• InChIKey: HWUUOZDDKFLWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-cyano-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC传统名: tert-butyl 6-cyano-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• 别名: tert-butyl 6-cyano-1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

登记号

• MDL号: MFCD09971608
• PubChem SID: 164311416
• PubChem CID: 42953283

理论计算性质

• 摩尔折射率: 71.883 cm^3
• 极化性: 27.624928 Å^3
• 极化表面积: 58.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0594964
• LogD (pH = 7.4): 2.0594964
• Log P: 2.0594964

分子性质

理化性质

• 疏水性(logP): 2.659

产品相关信息

• 纯度: 95%