1-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 399372
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: n1(c(nnn1)CNc1c2c(nc(n1)CCC)n(nc2)C)c1ccccc1
• Canonical SMILES: CCCc1nc(NCc2nnnn2c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N9/c1-3-7-14-20-16(13-10-19-25(2)17(13)21-14)18-11-15-22-23-24-26(15)12-8-5-4-6-9-12/h4-6,8-10H,3,7,11H2,1-2H3,(H,18,20,21)
• InChIKey: XIYCLVJFJLSTNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.758221
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4860418
• LogD (pH = 7.4): 2.4861994
• Log P: 2.4862013
• 摩尔折射率: 113.1401 cm^3
• 极化性: 37.302917 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.67
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6