[2,4,6-trimethyl-3-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 421600
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(c(cc(c1CNCCNC(=O)c1ccncc1)C)C)COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCCNC(=O)c1ccncc1)C
• InChI: InChI=1S/C21H27N3O3/c1-14-11-15(2)20(13-27-17(4)25)16(3)19(14)12-23-9-10-24-21(26)18-5-7-22-8-6-18/h5-8,11,23H,9-10,12-13H2,1-4H3,(H,24,26)
• InChIKey: XEGSYCHJWVBYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2,4,6-trimethyl-3-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl]methyl acetate
• 别名: 3-({[2-(isonicotinoylamino)ethyl]amino}methyl)-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• Acid pKa: 14.1571245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6711811
• LogD (pH = 7.4): 0.74459857
• Log P: 2.4039993
• 摩尔折射率: 106.3042 cm^3
• 极化性: 40.482533 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9