N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 414725
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1nc(on1)CC)C1CNCCC1
• Canonical SMILES: CCc1onc(n1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O3S/c1-3-13-19-12(21-24-13)9-18-15-17-8-11(25(2,22)23)14(20-15)10-5-4-6-16-7-10/h8,10,16H,3-7,9H2,1-2H3,(H,17,18,20)
• InChIKey: QDQUIUPRMATPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• LogD (pH = 7.4): -1.6082084
• Log P: 0.27640322
• 摩尔折射率: 95.5418 cm^3
• 极化性: 35.85242 Å^3
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.811952
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.953998

Provided by Chembridge

• Log P: -0.94
• LOG S: -1.37
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 2