3-{2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 714792
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: n1c(c(c(nc1N)CC)C)NCCN1C(=O)OCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCN1CCOC1=O
• InChI: InChI=1S/C12H19N5O2/c1-3-9-8(2)10(16-11(13)15-9)14-4-5-17-6-7-19-12(17)18/h3-7H2,1-2H3,(H3,13,14,15,16)
• InChIKey: DBGHIQVKVGQCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.805325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7554566
• LogD (pH = 7.4): 0.5211133
• Log P: 1.0054636
• 摩尔折射率: 74.0805 cm^3
• 极化性: 26.627422 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.0
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5