({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 761478
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(n(cnc1)C)CN(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1cncn1C)Cc1ccccc1CN(C)C
• InChI: InChI=1S/C16H24N4/c1-18(2)10-14-7-5-6-8-15(14)11-19(3)12-16-9-17-13-20(16)4/h5-9,13H,10-12H2,1-4H3
• InChIKey: FFBFSFSQTXNVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: ({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)[(3-methylimidazol-4-yl)methyl]amine
• 别名: 1-{2-[(dimethylamino)methyl]phenyl}-N-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.35
• LOG S: -1.33
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): -3.2250817
• LogD (pH = 7.4): -0.21029413
• Log P: 1.6057197
• 摩尔折射率: 85.485 cm^3
• 极化性: 32.62094 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0