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

• ChemBase编号: 413092
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2S(=O)(=O)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N6O2S/c1-12-15(13(2)21-20-12)6-5-7-22(3)10-14-8-18-17-16(26(4,24)25)9-19-23(17)11-14/h8-9,11H,5-7,10H2,1-4H3,(H,20,21)
• InChIKey: BTCCBKNOHRZUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9729935
• LogD (pH = 7.4): 0.38537493
• Log P: 0.5274964
• 摩尔折射率: 113.7171 cm^3
• 极化性: 38.996414 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: 0.14
• LOG S: -2.37
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7