[1-(2-chlorophenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 707904
• 分子式: C20H20ClN3
• 平均质量: 337.8459
• 单一同位素质量: 337.13457534
• SMILES: c1(ncc(cn1)CNC(c1c(Cl)cccc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC(c1ccccc1Cl)C
• InChI: InChI=1S/C20H20ClN3/c1-14-6-5-7-17(10-14)20-23-12-16(13-24-20)11-22-15(2)18-8-3-4-9-19(18)21/h3-10,12-13,15,22H,11H2,1-2H3
• InChIKey: MQGARODGEBRFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-chlorophenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(2-chlorophenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(2-chlorophenyl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.867571
• LogD (pH = 7.4): 4.586475
• Log P: 5.122418
• 摩尔折射率: 110.2588 cm^3
• 极化性: 39.116165 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.93
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5