5-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 626814
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(N(C)C)ccc(c1)CN(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CN(Cc1cc(C)cc(n1)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H24N4/c1-13-8-14(2)19-16(9-13)12-21(5)11-15-6-7-17(18-10-15)20(3)4/h6-10H,11-12H2,1-5H3
• InChIKey: MZJIRMWDPSKNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-{[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1567374
• LogD (pH = 7.4): 2.5029104
• Log P: 2.6325357
• 摩尔折射率: 88.7521 cm^3
• 极化性: 33.541634 Å^3
• 极化表面积: 32.26 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: 2.47
• LOG S: -1.08
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5