[(5-ethylpyridin-2-yl)methyl](methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 635523
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: c1(c2c(ncc1)cccc2)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H21N3/c1-3-15-8-9-17(21-12-15)14-22(2)13-16-10-11-20-19-7-5-4-6-18(16)19/h4-12H,3,13-14H2,1-2H3
• InChIKey: YZDXSDZISXLQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-(quinolin-4-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.16
• LOG S: -1.72
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.5775825
• LogD (pH = 7.4): 3.234751
• Log P: 3.6185598
• 摩尔折射率: 90.0977 cm^3
• 极化性: 36.411804 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0