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

• ChemBase编号: 634835
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1nccnc1)C)c1cnccc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1cccnc1)Cc1cnccn1
• InChI: InChI=1S/C18H18N8/c1-12(8-14-10-20-6-7-21-14)23-17-15-11-22-26(2)18(15)25-16(24-17)13-4-3-5-19-9-13/h3-7,9-12H,8H2,1-2H3,(H,23,24,25)
• InChIKey: YKADUZHJZOZZSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.208351
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1496823
• LogD (pH = 7.4): 1.1577951
• Log P: 1.1578997
• 摩尔折射率: 120.5623 cm^3
• 极化性: 37.71897 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: 0.06
• LOG S: -3.09
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5