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

• ChemBase编号: 255311
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n12c(C(N(C(=O)OC(C)(C)C)CC2)C)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc2n1CCN(C2C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-10-11-6-7-12(13(19)16-5)18(11)9-8-17(10)14(20)21-15(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,16,19)
• InChIKey: RSUZZJIBMSUIJK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099398
• PubChem SID: 164311221
• PubChem CID: 42951331

理论计算性质

• Acid pKa: 15.531436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2777164
• LogD (pH = 7.4): 1.2777165
• Log P: 1.2777165
• 摩尔折射率: 80.1365 cm^3
• 极化性: 30.49033 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.435

产品相关信息

• 纯度: 95%