[(4,6-dimethylpyridin-2-yl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 345656
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(n(ccn1)CC)CN(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C15H22N4/c1-5-19-7-6-16-15(19)11-18(4)10-14-9-12(2)8-13(3)17-14/h6-9H,5,10-11H2,1-4H3
• InChIKey: HLJUUKYGVKPWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,6-dimethylpyridin-2-yl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: [(4,6-dimethylpyridin-2-yl)methyl][(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-(4,6-dimethylpyridin-2-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7279674
• LogD (pH = 7.4): 1.6538767
• Log P: 1.6828872
• 摩尔折射率: 78.094 cm^3
• 极化性: 30.0232 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -0.4
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5