2,4,5-trimethyl-1-(6-methylpyridin-2-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 124193
• 分子式: C14H16N2O
• 平均质量: 228.28964
• 单一同位素质量: 228.12626314
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1nc(ccc1)C
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1cccc(n1)C
• InChI: InChI=1S/C14H16N2O/c1-9-6-5-7-14(15-9)16-11(3)10(2)13(8-17)12(16)4/h5-8H,1-4H3
• InChIKey: YBJFQRAXVZAZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-1-(6-methylpyridin-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,4,5-trimethyl-1-(6-methylpyridin-2-yl)pyrrole-3-carbaldehyde
• 别名: 2,4,5-trimethyl-1-(6-methylpyridin-2-yl)-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162218546
• PubChem CID: 30030273

理论计算性质

• 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): 2.213763
• LogD (pH = 7.4): 2.2897394
• Log P: 2.2908
• 摩尔折射率: 80.4831 cm^3
• 极化性: 25.693598 Å^3
• 极化表面积: 34.89 Å^2