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

• ChemBase编号: 643194
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(c(c(cc1C)C)COC(=O)C)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CN(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13-9-14(2)19(11-25-17(5)24)15(3)18(13)10-23(6)16(4)20-7-8-21-12-22-20/h7-9,12,16H,10-11H2,1-6H3
• InChIKey: LQDXFBBRGXPAHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.9403 cm^3
• 极化性: 38.59759 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7240641
• LogD (pH = 7.4): 3.2986796
• Log P: 3.5798812

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.04