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

• ChemBase编号: 395704
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(CN(C(Cc2nccnc2)C)C)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C17H23N3O/c1-4-21-17-8-6-5-7-15(17)13-20(3)14(2)11-16-12-18-9-10-19-16/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: QQLWVVLDNKQHTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6423116
• LogD (pH = 7.4): 1.1240424
• Log P: 2.137967
• 摩尔折射率: 84.7073 cm^3
• 极化性: 33.154514 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.31
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7