[(4-ethylphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 455472
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: N(C(c1ncncc1)C)(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C16H21N3/c1-4-14-5-7-15(8-6-14)11-19(3)13(2)16-9-10-17-12-18-16/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: XYYNAORKCLHPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(4-ethylphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: (4-ethylbenzyl)methyl(1-pyrimidin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5983893
• LogD (pH = 7.4): 3.1018262
• Log P: 3.3238316
• 摩尔折射率: 79.4915 cm^3
• 极化性: 30.661757 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5