({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 842657
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C14H17N5O2S2/c1-10-17-12(9-22-10)8-18(2)6-11-4-15-14-13(23(3,20)21)5-16-19(14)7-11/h4-5,7,9H,6,8H2,1-3H3
• InChIKey: YEHBRONMYNQTFQ-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-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: N-methyl-1-[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-[(2-methyl-1,3-thiazol-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): -0.028458454
• LogD (pH = 7.4): 0.021800509
• Log P: 0.022480449
• 摩尔折射率: 100.0594 cm^3
• 极化性: 34.634346 Å^3
• 极化表面积: 80.46 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: -0.79
• LOG S: -0.08
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5