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

• ChemBase编号: 255505
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n12c(C(N(C(=O)OCc3ccccc3)CC2)C)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc2n1CCN(C2C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-13-15-8-9-16(17(22)19-2)21(15)11-10-20(13)18(23)24-12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,19,22)
• InChIKey: JPRKHWBUKSVFOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971607
• PubChem SID: 164311415
• PubChem CID: 43810584

理论计算性质

• Acid pKa: 15.531436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9482298
• LogD (pH = 7.4): 1.94823
• Log P: 1.94823
• 摩尔折射率: 90.9435 cm^3
• 极化性: 34.533413 Å^3
• 极化表面积: 63.57 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

• 疏水性(logP): 3.39

产品相关信息

• 纯度: 95%