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

• ChemBase编号: 851364
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(c(n(nc1C)CCC)C)CNc1c2c(nc(n1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(NCc2c(C)nn(c2C)CCC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H27N7/c1-6-8-16-21-17(15-11-20-24(5)18(15)22-16)19-10-14-12(3)23-25(9-7-2)13(14)4/h11H,6-10H2,1-5H3,(H,19,21,22)
• InChIKey: XDUJXSWFJYHGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.545544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8655539
• LogD (pH = 7.4): 2.8676314
• Log P: 2.867658
• 摩尔折射率: 124.7954 cm^3
• 极化性: 37.743904 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.1
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7