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

• ChemBase编号: 417376
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(nc(nc1N(CCCc1cn(nc1)C)C)c1cnccc1)n(nc2)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H22N8/c1-25(9-5-6-14-10-21-26(2)13-14)18-16-12-22-27(3)19(16)24-17(23-18)15-7-4-8-20-11-15/h4,7-8,10-13H,5-6,9H2,1-3H3
• InChIKey: ZIAQXGHLIBRTQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5397859
• LogD (pH = 7.4): 2.5479999
• Log P: 2.5481057
• 摩尔折射率: 138.7743 cm^3
• 极化性: 39.922028 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6