N,1,3,6-tetramethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 427613
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: c12c(c(nc(n2)C)N(CCc2c[nH]nc2)C)c(nn1C)C
• Canonical SMILES: Cc1nc(N(CCc2cn[nH]c2)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C14H19N7/c1-9-12-13(17-10(2)18-14(12)21(4)19-9)20(3)6-5-11-7-15-16-8-11/h7-8H,5-6H2,1-4H3,(H,15,16)
• InChIKey: FPHHKKBDHCPKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5677071
• LogD (pH = 7.4): 1.6817678
• Log P: 1.683435
• 摩尔折射率: 94.919 cm^3
• 极化性: 30.46922 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.7
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4