5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 485960
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(onc1CN1CCOCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H18N6O2/c1-2-4-14(5-3-1)20-17-18-10-13(11-19-17)16-21-15(22-25-16)12-23-6-8-24-9-7-23/h1-5,10-11H,6-9,12H2,(H,18,19,20)
• InChIKey: GYLMWHGGOIBMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-phenylpyrimidin-2-amine
• 别名: 5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.448559
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8637712
• LogD (pH = 7.4): 1.9070231
• Log P: 1.9076072
• 摩尔折射率: 104.0001 cm^3
• 极化性: 35.375492 Å^3
• 极化表面积: 89.2 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.02
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5