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

• ChemBase编号: 831506
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c12c(c(nc(n1)CCC)NCc1cc(c3nnn[nH]3)ccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cccc(c2)c2nnn[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N9/c1-3-5-14-20-16(13-10-19-26(2)17(13)21-14)18-9-11-6-4-7-12(8-11)15-22-24-25-23-15/h4,6-8,10H,3,5,9H2,1-2H3,(H,18,20,21)(H,22,23,24,25)
• InChIKey: SNEPMZKFYFPMFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2238283
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4777248
• LogD (pH = 7.4): 1.1425622
• Log P: 1.6248351
• 摩尔折射率: 124.2404 cm^3
• 极化性: 37.305233 Å^3
• 极化表面积: 110.09 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: 2
• Log P: 2.33
• LOG S: -3.74
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6