({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 464730
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnc2n(c1)ncc2S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N6O2S/c1-4-5-13-6-14(20-19-13)11-21(2)9-12-7-17-16-15(25(3,23)24)8-18-22(16)10-12/h6-8,10H,4-5,9,11H2,1-3H3,(H,19,20)
• InChIKey: IOYUVZAYBGPSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.40537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6373835
• LogD (pH = 7.4): 0.7104436
• Log P: 0.71145934
• 摩尔折射率: 108.3724 cm^3
• 极化性: 37.312183 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.1
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7