N-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 357407
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(NS(=O)(=O)C)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)NS(=O)(=O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H23N5O2S/c1-10-9-14(20-15(16-10)11(2)12(3)17-20)19-7-5-13(6-8-19)18-23(4,21)22/h9,13,18H,5-8H2,1-4H3
• InChIKey: ZTVMYXFBRCIJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.525113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1512096
• LogD (pH = 7.4): 0.15149952
• Log P: 0.15153243
• 摩尔折射率: 100.1063 cm^3
• 极化性: 34.486454 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.57
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 2