N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-phenyl-1,2,4-oxadiazol-5-amine

• ChemBase编号: 772446
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(noc1NCc1cc(N2CCOCC2)ncn1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)CNc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O2/c1-2-4-13(5-3-1)16-21-17(25-22-16)18-11-14-10-15(20-12-19-14)23-6-8-24-9-7-23/h1-5,10,12H,6-9,11H2,(H,18,21,22)
• InChIKey: FOOZEKGFUUIXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-phenyl-1,2,4-oxadiazol-5-amine
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-phenyl-1,2,4-oxadiazol-5-amine
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-phenyl-1,2,4-oxadiazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.559908
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.799681
• LogD (pH = 7.4): 2.7727745
• Log P: 2.800819
• 摩尔折射率: 106.3236 cm^3
• 极化性: 34.976624 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.48
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5