(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine

• ChemBase编号: 417693
• 分子式: C15H14N6S
• 平均质量: 310.37686
• 单一同位素质量: 310.10006548
• SMILES: c12c(cnn1cccn2)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1cnn2c1nccc2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H14N6S/c1-20(9-11-3-4-13-14(7-11)19-22-18-13)10-12-8-17-21-6-2-5-16-15(12)21/h2-8H,9-10H2,1H3
• InChIKey: LKPPAOQSXHMLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.381579
• LogD (pH = 7.4): 2.0538614
• Log P: 2.4624715
• 摩尔折射率: 97.4113 cm^3
• 极化性: 33.486492 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.62
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4