N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-methanesulfonylpiperidin-4-amine

• ChemBase编号: 419011
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(S(=O)(=O)C)CC1)CC
• Canonical SMILES: CCc1cc(NC2CCN(CC2)S(=O)(=O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H25N5O2S/c1-5-13-10-15(21-16(18-13)11(2)12(3)19-21)17-14-6-8-20(9-7-14)24(4,22)23/h10,14,17H,5-9H2,1-4H3
• InChIKey: BTHZRLBPSFDXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-methanesulfonylpiperidin-4-amine
• IUPAC传统名: N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-methanesulfonylpiperidin-4-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[1-(methylsulfonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4401578
• LogD (pH = 7.4): 0.44047457
• Log P: 0.4404786
• 摩尔折射率: 105.3951 cm^3
• 极化性: 36.319397 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.87
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3