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

• ChemBase编号: 469382
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1nc(on1)C)C1CNCCC1
• Canonical SMILES: Cc1onc(n1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O3S/c1-9-18-12(20-23-9)8-17-14-16-7-11(24(2,21)22)13(19-14)10-4-3-5-15-6-10/h7,10,15H,3-6,8H2,1-2H3,(H,16,17,19)
• InChIKey: HVSWBUCWHXOVND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.811962
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.602968
• LogD (pH = 7.4): -2.2571783
• Log P: -0.3725667
• 摩尔折射率: 90.9149 cm^3
• 极化性: 34.02699 Å^3
• 极化表面积: 122.9 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: 8
• 质子供体: 2
• Log P: -1.48
• LOG S: -0.81
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 5