[(2-ethylphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 338585
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: N(Cc1c(CC)cccc1)(C(Cc1nccnc1)C)C
• Canonical SMILES: CCc1ccccc1CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C17H23N3/c1-4-15-7-5-6-8-16(15)13-20(3)14(2)11-17-12-18-9-10-19-17/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: PERIPUZTUOBGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2-ethylphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: (2-ethylbenzyl)methyl(1-methyl-2-pyrazin-2-ylethyl)amine

理论计算性质

JChem

• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38850537
• LogD (pH = 7.4): 1.1064003
• Log P: 2.8968205
• 摩尔折射率: 83.1377 cm^3
• 极化性: 32.428074 Å^3

Provided by Chembridge

• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.65