4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 656821
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(cc(nc1C)CCNCc1cc(c(c(c1)C)OC(=O)C)C)O
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H23N3O3/c1-11-7-15(8-12(2)18(11)24-14(4)22)10-19-6-5-16-9-17(23)21-13(3)20-16/h7-9,19H,5-6,10H2,1-4H3,(H,20,21,23)
• InChIKey: XEOXWNSWTPFPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 12.716919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17281286
• LogD (pH = 7.4): 1.1158966
• Log P: 3.0784338
• 摩尔折射率: 92.8937 cm^3
• 极化性: 35.435314 Å^3
• 极化表面积: 84.34 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: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.83
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7