{[6-(isoquinolin-5-yl)pyridin-3-yl]methyl}dimethylamine

• ChemBase编号: 790566
• 分子式: C17H17N3
• 平均质量: 263.33698
• 单一同位素质量: 263.14224756
• SMILES: c1(c2c(cncc2)ccc1)c1ncc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(nc1)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C17H17N3/c1-20(2)12-13-6-7-17(19-10-13)16-5-3-4-14-11-18-9-8-15(14)16/h3-11H,12H2,1-2H3
• InChIKey: ILBZGRZVMJKJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(isoquinolin-5-yl)pyridin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[6-(isoquinolin-5-yl)pyridin-3-yl]methyl}dimethylamine
• 别名: 1-(6-isoquinolin-5-ylpyridin-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Log P: 2.5018501
• 摩尔折射率: 81.5013 cm^3
• 极化性: 34.256237 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25439745
• LogD (pH = 7.4): 1.5834666

Provided by Chembridge

• Log P: 2.25
• LOG S: -2.04
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0