(3-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol

• ChemBase编号: 383710
• 分子式: C11H15N5O4S
• 平均质量: 313.3329
• 单一同位素质量: 313.08447499
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCc1nc(on1)CO)C
• Canonical SMILES: OCc1onc(n1)CCNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C11H15N5O4S/c1-7-13-5-8(21(2,18)19)11(14-7)12-4-3-9-15-10(6-17)20-16-9/h5,17H,3-4,6H2,1-2H3,(H,12,13,14)
• InChIKey: QYAPTBCVPGORGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol
• IUPAC传统名: (3-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol
• 别名: [3-(2-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}ethyl)-1,2,4-oxadiazol-5-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.848034
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.78802323
• LogD (pH = 7.4): -0.7877244
• Log P: -0.787719
• 摩尔折射率: 77.4393 cm^3
• 极化性: 28.427156 Å^3
• 极化表面积: 131.1 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: 8
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.37
• 极化表面积: 131.1 Å^2
• 可自由旋转的化学键: 6