({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 320223
• 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(Cc1c(n(nc1C)C)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O2S/c1-11-14(12(2)21(4)19-11)10-20(3)8-13-6-17-16-15(25(5,23)24)7-18-22(16)9-13/h6-7,9H,8,10H2,1-5H3
• InChIKey: AJRKLJHUZIGKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]methanamine

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): -0.51246977
• LogD (pH = 7.4): -0.091220886
• Log P: -0.0820574
• 摩尔折射率: 119.5771 cm^3
• 极化性: 37.15594 Å^3
• 极化表面积: 85.39 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: -0.81
• LOG S: -1.45
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 5