[(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 694116
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: c1(n(c(nc1)C)C)CN(C(c1cnccc1)C)C
• Canonical SMILES: CC(N(Cc1cnc(n1C)C)C)c1cccnc1
• InChI: InChI=1S/C14H20N4/c1-11(13-6-5-7-15-8-13)17(3)10-14-9-16-12(2)18(14)4/h5-9,11H,10H2,1-4H3
• InChIKey: MWVYMXOHGILMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95930356
• LogD (pH = 7.4): 0.6248621
• Log P: 0.9862902
• 摩尔折射率: 73.6449 cm^3
• 极化性: 28.255465 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.35
• LOG S: 0.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4