1,3-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 565381
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(Cc1[nH]nc(c1)C)C)c(nn2C)C
• Canonical SMILES: CC(Nc1nc(nc2c1c(C)nn2C)c1ccncc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H22N8/c1-11(9-15-10-12(2)24-25-15)21-18-16-13(3)26-27(4)19(16)23-17(22-18)14-5-7-20-8-6-14/h5-8,10-11H,9H2,1-4H3,(H,24,25)(H,21,22,23)
• InChIKey: DMXRXVAPUHYDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.186666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9274648
• LogD (pH = 7.4): 1.932754
• Log P: 1.9328218
• 摩尔折射率: 128.3122 cm^3
• 极化性: 39.8386 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.03
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5