[(2-ethoxypyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 445739
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(ncc(cn1)CNCc1c(nccc1)OCC)c1cc2c(cc1)cccc2
• Canonical SMILES: CCOc1ncccc1CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H22N4O/c1-2-28-23-21(8-5-11-25-23)16-24-13-17-14-26-22(27-15-17)20-10-9-18-6-3-4-7-19(18)12-20/h3-12,14-15,24H,2,13,16H2,1H3
• InChIKey: CYBSCMDEPSSJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxypyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(2-ethoxypyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(2-ethoxypyridin-3-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1983798
• LogD (pH = 7.4): 3.8352008
• Log P: 4.195106
• 摩尔折射率: 121.8126 cm^3
• 极化性: 44.678368 Å^3
• 极化表面积: 59.93 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.74
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7