[2,4,6-trimethyl-3-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 399209
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(c(cc(c1COC(=O)C)C)C)CNC(Cc1nccnc1)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNC(Cc1nccnc1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13-8-14(2)20(12-25-17(5)24)16(4)19(13)11-23-15(3)9-18-10-21-6-7-22-18/h6-8,10,15,23H,9,11-12H2,1-5H3
• InChIKey: TXRWUGWFZVPISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2,4,6-trimethyl-3-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]methyl acetate
• 别名: 2,4,6-trimethyl-3-{[(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}benzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4183985
• LogD (pH = 7.4): 0.5852391
• Log P: 2.7698224
• 摩尔折射率: 99.2918 cm^3
• 极化性: 38.51962 Å^3
• 极化表面积: 64.11 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.92
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 8