(2-methoxyethyl)[(4-methylphenyl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 597541
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(ncc(cn1)CN(Cc1ccc(cc1)C)CCOC)c1ncccc1
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-17-6-8-18(9-7-17)15-25(11-12-26-2)16-19-13-23-21(24-14-19)20-5-3-4-10-22-20/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: PTXLYMDVIMVXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)[(2-pyridin-2-ylpyrimidin-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5872433
• LogD (pH = 7.4): 3.231471
• Log P: 3.589971
• 摩尔折射率: 114.8445 cm^3
• 极化性: 40.73823 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.09
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8