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

• ChemBase编号: 830423
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(c(nc(n2)C)NC(c2n(ncc2)C)CC)c(nn1C)C
• Canonical SMILES: CCC(c1ccnn1C)Nc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H21N7/c1-6-11(12-7-8-16-21(12)4)19-14-13-9(2)20-22(5)15(13)18-10(3)17-14/h7-8,11H,6H2,1-5H3,(H,17,18,19)
• InChIKey: MSMFPASEKVCHHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.10111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4462206
• LogD (pH = 7.4): 1.576321
• Log P: 1.5782619
• 摩尔折射率: 109.9655 cm^3
• 极化性: 32.302574 Å^3
• 极化表面积: 73.45 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: 1.13
• LOG S: -2.35
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4