1-[3-(dimethylamino)propyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 122635
• 分子式: C12H20N2O
• 平均质量: 208.3
• 单一同位素质量: 208.15756327
• SMILES: n1(c(c(cc1C)C=O)C)CCCN(C)C
• Canonical SMILES: O=Cc1cc(n(c1C)CCCN(C)C)C
• InChI: InChI=1S/C12H20N2O/c1-10-8-12(9-15)11(2)14(10)7-5-6-13(3)4/h8-9H,5-7H2,1-4H3
• InChIKey: DIJGFGPWSCMCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)propyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carbaldehyde
• 别名: 1-(3-(dimethylamino)propyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162216988
• PubChem CID: 17571610

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7138627
• LogD (pH = 7.4): -0.10271872
• Log P: 1.4670353
• 摩尔折射率: 65.4814 cm^3
• 极化性: 24.11633 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true