[(6-ethoxypyridin-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 714949
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(ccc(c1)CN(CCc1ccncc1)C)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN(CCc1ccncc1)C
• InChI: InChI=1S/C16H21N3O/c1-3-20-16-5-4-15(12-18-16)13-19(2)11-8-14-6-9-17-10-7-14/h4-7,9-10,12H,3,8,11,13H2,1-2H3
• InChIKey: MHCJKBYBNBUPOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxypyridin-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(6-ethoxypyridin-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: N-[(6-ethoxypyridin-3-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8460855
• LogD (pH = 7.4): 1.0494835
• Log P: 2.2860262
• 摩尔折射率: 81.1798 cm^3
• 极化性: 31.307343 Å^3
• 极化表面积: 38.25 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: 2.23
• LOG S: -0.78
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7