1-(2-methoxyethyl)-4-{[(trimethylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 826293
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(nc(c1C)C)C)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C15H24N4O2/c1-10-11(2)17-12(3)18-15(10)16-8-13-7-14(20)19(9-13)5-6-21-4/h13H,5-9H2,1-4H3,(H,16,17,18)
• InChIKey: NPYKPXSRTVJCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[(trimethylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[(trimethylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-{[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8530453
• LogD (pH = 7.4): 0.40817785
• Log P: 0.52575916
• 摩尔折射率: 83.725 cm^3
• 极化性: 30.895021 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.69
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6