3-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 679001
• 分子式: C15H15N9O
• 平均质量: 337.3393
• 单一同位素质量: 337.13995615
• SMILES: c12nc(nc(c1cnn2C)NCCc1[nH]c(=O)[nH]n1)c1ccncc1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C15H15N9O/c1-24-14-10(8-18-24)13(17-7-4-11-19-15(25)23-22-11)20-12(21-14)9-2-5-16-6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,17,20,21)(H2,19,22,23,25)
• InChIKey: WITUCVYDQIQKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• LOG S: -2.0
• 极化表面积: 130.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: -1.83

JChem

• 摩尔折射率: 112.9734 cm^3
• 极化性: 34.21041 Å^3
• 极化表面积: 122.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.554817
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1754475
• LogD (pH = 7.4): 1.1496413
• Log P: 1.1779205