N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 763595
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(c(nc(n1)C)NCCCc1c([nH]nc1C)C)cnn2C
• Canonical SMILES: Cc1nc(NCCCc2c(C)n[nH]c2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7/c1-9-12(10(2)21-20-9)6-5-7-16-14-13-8-17-22(4)15(13)19-11(3)18-14/h8H,5-7H2,1-4H3,(H,20,21)(H,16,18,19)
• InChIKey: GGIGHYHSXLOGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.410131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6103374
• LogD (pH = 7.4): 1.6143563
• Log P: 1.6144077
• 摩尔折射率: 100.4349 cm^3
• 极化性: 32.230488 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.0
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5