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

• ChemBase编号: 495352
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C1(=O)N(CCNc2nc(ncc2CCC)C)CCO1
• Canonical SMILES: Cc1nc(NCCN2CCOC2=O)c(cn1)CCC
• InChI: InChI=1S/C13H20N4O2/c1-3-4-11-9-15-10(2)16-12(11)14-5-6-17-7-8-19-13(17)18/h9H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: OPXCRCFPJQTTEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0909202
• LogD (pH = 7.4): 1.8010061
• Log P: 1.8257194
• 摩尔折射率: 74.0421 cm^3
• 极化性: 27.301626 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: 2.5
• LOG S: -3.26
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6