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

• ChemBase编号: 352914
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(nc(cc(n1)C)NCCN1C(=O)OCC1)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCCN2CCOC2=O)cc(n1)C
• InChI: InChI=1S/C16H19N5O3/c1-11-9-14(17-5-6-21-7-8-24-16(21)23)20-15(18-11)19-12-3-2-4-13(22)10-12/h2-4,9-10,22H,5-8H2,1H3,(H2,17,18,19,20)
• InChIKey: DGWNXXFZJUYKMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630884
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5849795
• LogD (pH = 7.4): 1.6723263
• Log P: 1.7567928
• 摩尔折射率: 90.1791 cm^3
• 极化性: 33.206062 Å^3
• 极化表面积: 99.61 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: 5
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.76
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 6