5-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 569215
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N(C(c1ncccc1)COC)(Cc1cnc(N(C)C)cc1)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C17H24N4O/c1-20(2)17-9-8-14(11-19-17)12-21(3)16(13-22-4)15-7-5-6-10-18-15/h5-11,16H,12-13H2,1-4H3
• InChIKey: VALDQPATVDDKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9003328
• LogD (pH = 7.4): 2.0791585
• Log P: 2.152725
• 摩尔折射率: 89.9082 cm^3
• 极化性: 34.371704 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: 0.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7