5-methanesulfonyl-2-methyl-4-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 373314
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)c1onc(n1)C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C16H23N5O3S/c1-10(2)14-19-16(24-20-14)12-6-5-7-21(9-12)15-13(25(4,22)23)8-17-11(3)18-15/h8,10,12H,5-7,9H2,1-4H3
• InChIKey: JPEIHYRKLRTMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-5-methanesulfonyl-2-methylpyrimidine
• 别名: 4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-methyl-5-(methylsulfonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.54498
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.334899
• LogD (pH = 7.4): 2.335131
• Log P: 2.335134
• 摩尔折射率: 96.6172 cm^3
• 极化性: 36.07564 Å^3
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.03
• LOG S: -4.61
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 4