2-ethyl-4-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-(propan-2-yl)piperazine

• ChemBase编号: 721317
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O2S/c1-5-15-12-20(6-7-21(15)13(2)3)10-14-8-18-17-16(25(4,23)24)9-19-22(17)11-14/h8-9,11,13,15H,5-7,10,12H2,1-4H3
• InChIKey: YESOCKBKZLTMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• 别名: 6-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.424456
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2212
• LogD (pH = 7.4): -0.6417833
• Log P: 0.9942779
• 摩尔折射率: 110.4802 cm^3
• 极化性: 39.131462 Å^3
• 极化表面积: 70.81 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: 6
• 质子供体: 0
• Log P: -0.7
• LOG S: -0.26
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 5