({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 790228
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(CCC1OCCCC1)C
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2S(=O)(=O)C)CCC1CCCCO1
• InChI: InChI=1S/C16H24N4O3S/c1-19(7-6-14-5-3-4-8-23-14)11-13-9-17-16-15(24(2,21)22)10-18-20(16)12-13/h9-10,12,14H,3-8,11H2,1-2H3
• InChIKey: BBALZLALAZHDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: N-methyl-N-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-2-(tetrahydro-2H-pyran-2-yl)ethanamine

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): -1.007413
• LogD (pH = 7.4): 0.25016633
• Log P: 0.35779536
• 摩尔折射率: 104.041 cm^3
• 极化性: 36.48063 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.62
• LOG S: -0.23
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6