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

• ChemBase编号: 715949
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: c12c(nc(nc1N(Cc1cc3c(nsn3)cc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2ccc3c(c2)nsn3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N7S/c1-4-5-15-19-16(12-9-18-24(3)17(12)20-15)23(2)10-11-6-7-13-14(8-11)22-25-21-13/h6-9H,4-5,10H2,1-3H3
• InChIKey: UVWLWOHTSSVJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.003888
• LogD (pH = 7.4): 4.101162
• Log P: 4.1025558
• 摩尔折射率: 111.5954 cm^3
• 极化性: 38.271763 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -5.63
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5