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

• ChemBase编号: 701180
• 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)c1ccncc1)n(nc2)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H22N8/c1-25(10-4-5-14-11-21-26(2)13-14)18-16-12-22-27(3)19(16)24-17(23-18)15-6-8-20-9-7-15/h6-9,11-13H,4-5,10H2,1-3H3
• InChIKey: NJVIXLJRKDYCQF-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-4-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-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-(4-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): 2.5458927
• LogD (pH = 7.4): 2.5480778
• Log P: 2.5481057
• 摩尔折射率: 138.7743 cm^3
• 极化性: 39.92001 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: 1.17
• LOG S: -2.84
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6