3-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}pyridin-2-amine

• ChemBase编号: 408097
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(nccc1)N)CN(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1cccnc1N)Cc1ccccc1CN(C)C
• InChI: InChI=1S/C17H24N4/c1-20(2)11-14-7-4-5-8-15(14)12-21(3)13-16-9-6-10-19-17(16)18/h4-10H,11-13H2,1-3H3,(H2,18,19)
• InChIKey: WYYPEXHKPROMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}pyridin-2-amine
• 别名: 3-{[{2-[(dimethylamino)methyl]benzyl}(methyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2136686
• LogD (pH = 7.4): 0.1766865
• Log P: 2.1283717
• 摩尔折射率: 90.613 cm^3
• 极化性: 34.30078 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.13
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 6