N,1-dimethyl-6-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 850856
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12c(nc(nc1N(Cc1cnccc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2cccnc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6/c1-4-6-14-19-15(13-10-18-22(3)16(13)20-14)21(2)11-12-7-5-8-17-9-12/h5,7-10H,4,6,11H2,1-3H3
• InChIKey: SSIHVZPIAKKVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-6-propyl-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-propyl-N-(3-pyridinylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5653162
• LogD (pH = 7.4): 2.7343
• Log P: 2.7367096
• 摩尔折射率: 98.9561 cm^3
• 极化性: 32.91016 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.3
• LOG S: -1.17
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5