[(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 763118
• 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(CCc1ccncc1)C
• Canonical SMILES: CN(Cc1cnc(n1C)C)CCc1ccncc1
• InChI: InChI=1S/C14H20N4/c1-12-16-10-14(18(12)3)11-17(2)9-6-13-4-7-15-8-5-13/h4-5,7-8,10H,6,9,11H2,1-3H3
• InChIKey: RQBLBRQOYFQDMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0451045
• LogD (pH = 7.4): -0.05325847
• Log P: 0.8583764
• 摩尔折射率: 73.9811 cm^3
• 极化性: 28.179285 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: 0.24
• LOG S: 0.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5