[2-ethoxy-5-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 595400
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(ccc(c1)CNC(Cc1nccnc1)C)OCC)COC(=O)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CNC(Cc1cnccn1)C
• InChI: InChI=1S/C19H25N3O3/c1-4-24-19-6-5-16(10-17(19)13-25-15(3)23)11-22-14(2)9-18-12-20-7-8-21-18/h5-8,10,12,14,22H,4,9,11,13H2,1-3H3
• InChIKey: BIZXWRYEQZUQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2-ethoxy-5-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate
• 别名: 2-ethoxy-5-{[(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}benzyl acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7186356
• LogD (pH = 7.4): -0.50921
• Log P: 1.4286948
• 摩尔折射率: 95.38 cm^3
• 极化性: 37.584255 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.17
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 10