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

• ChemBase编号: 466561
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(Cc1nccnc1)C)c(nn2C)C
• Canonical SMILES: CC(Nc1nc(nc2c1c(C)nn2C)c1ccncc1)Cc1cnccn1
• InChI: InChI=1S/C19H20N8/c1-12(10-15-11-21-8-9-22-15)23-18-16-13(2)26-27(3)19(16)25-17(24-18)14-4-6-20-7-5-14/h4-9,11-12H,10H2,1-3H3,(H,23,24,25)
• InChIKey: RBLRXURURNLIBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.143381
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3564521
• LogD (pH = 7.4): 1.3586001
• Log P: 1.3586276
• 摩尔折射率: 125.1538 cm^3
• 极化性: 39.478733 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.42
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5