(2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 704758
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(CN(Cc2ccc(cc2)C)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN(Cc1cccn1c1ncccn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O/c1-17-6-8-18(9-7-17)15-23(13-14-25-2)16-19-5-3-12-24(19)20-21-10-4-11-22-20/h3-12H,13-16H2,1-2H3
• InChIKey: OXMPDBKVCOGMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1142297
• LogD (pH = 7.4): 2.8883355
• Log P: 3.742357
• 摩尔折射率: 111.5382 cm^3
• 极化性: 38.648495 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.28
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8