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

• ChemBase编号: 416045
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(nc(nc1N(Cc1n[nH]c(c1)CCC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H22N8/c1-4-6-14-9-15(25-24-14)12-26(2)18-16-11-21-27(3)19(16)23-17(22-18)13-7-5-8-20-10-13/h5,7-11H,4,6,12H2,1-3H3,(H,24,25)
• InChIKey: LETZWUQJTKWCJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0281928
• LogD (pH = 7.4): 3.0468214
• Log P: 3.0470638
• 摩尔折射率: 127.9548 cm^3
• 极化性: 39.998623 Å^3
• 极化表面积: 88.41 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: 1
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6