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

• ChemBase编号: 393865
• 分子式: C14H20N8
• 平均质量: 300.3622
• 单一同位素质量: 300.18109268
• SMILES: c12c(c(nc(n1)CCC)NC(Cn1ncnc1)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(Cn2cncn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H20N8/c1-4-5-12-19-13(11-6-16-21(3)14(11)20-12)18-10(2)7-22-9-15-8-17-22/h6,8-10H,4-5,7H2,1-3H3,(H,18,19,20)
• InChIKey: HRUMPLVQUHTWGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.681469
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.256561
• LogD (pH = 7.4): 1.3889285
• Log P: 1.3909093
• 摩尔折射率: 108.8509 cm^3
• 极化性: 31.517994 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.94
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6