ethyl[(1-methyl-1H-imidazol-2-yl)(pyridin-3-yl)methyl]amine

• ChemBase编号: 271978
• 分子式: C12H16N4
• 平均质量: 216.28224
• 单一同位素质量: 216.13749653
• SMILES: c1(n(ccn1)C)C(c1cnccc1)NCC
• Canonical SMILES: CCNC(c1nccn1C)c1cccnc1
• InChI: InChI=1S/C12H16N4/c1-3-14-11(10-5-4-6-13-9-10)12-15-7-8-16(12)2/h4-9,11,14H,3H2,1-2H3
• InChIKey: VRERQMQDZNRSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-imidazol-2-yl)(pyridin-3-yl)methyl]amine
• IUPAC传统名: ethyl[(1-methylimidazol-2-yl)(pyridin-3-yl)methyl]amine
• 别名: ethyl[(1-methyl-1H-imidazol-2-yl)(pyridin-3-yl)methyl]amine

登记号

• MDL号: MFCD14623557
• PubChem SID: 164327888
• PubChem CID: 50987975

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7443202
• LogD (pH = 7.4): 0.61163473
• Log P: 0.78553206
• 摩尔折射率: 63.4341 cm^3
• 极化性: 24.644953 Å^3
• 极化表面积: 42.74 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): -0.265

产品相关信息

• 纯度: 95%