1-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 472064
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)NCC1)c1ccncc1
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H18N8O/c1-23-15-12(10-20-23)14(18-6-8-24-9-7-19-16(24)25)21-13(22-15)11-2-4-17-5-3-11/h2-5,10H,6-9H2,1H3,(H,19,25)(H,18,21,22)
• InChIKey: NSFLSGLCPSKKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-{2-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.507155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.24261765
• LogD (pH = 7.4): 0.24469452
• Log P: 0.24472138
• 摩尔折射率: 115.5622 cm^3
• 极化性: 35.3066 Å^3
• 极化表面积: 100.86 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: -0.71
• LOG S: -3.04
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5