N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 605175
• 分子式: C16H17N7S
• 平均质量: 339.41808
• 单一同位素质量: 339.12661458
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(nsn2)cc1)C(C)C
• Canonical SMILES: CC(c1nc(NCc2ccc3c(c2)nsn3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H17N7S/c1-9(2)14-19-15(11-8-18-23(3)16(11)20-14)17-7-10-4-5-12-13(6-10)22-24-21-12/h4-6,8-9H,7H2,1-3H3,(H,17,19,20)
• InChIKey: HZKVFKHPIFBZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.72721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5730517
• LogD (pH = 7.4): 3.573185
• Log P: 3.5731866
• 摩尔折射率: 107.3341 cm^3
• 极化性: 36.430786 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 2.48
• LOG S: -4.9
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4