3-(1-{[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: 461795
• 分子式: C15H15N9O
• 平均质量: 337.3393
• 单一同位素质量: 337.13995615
• SMILES: c12nc(nc(c1cnn2C)NC(c1[nH]c(=O)[nH]n1)C)c1ccncc1
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C15H15N9O/c1-8(11-21-15(25)23-22-11)18-13-10-7-17-24(2)14(10)20-12(19-13)9-3-5-16-6-4-9/h3-8H,1-2H3,(H,18,19,20)(H2,21,22,23,25)
• InChIKey: YZIGQSFBMUZGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[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-(1-{[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-(1-{[1-methyl-6-(4-pyridinyl)-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

JChem

• 摩尔折射率: 112.7679 cm^3
• 极化性: 34.210342 Å^3
• 极化表面积: 122.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.383416
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5090162
• LogD (pH = 7.4): 1.4703685
• Log P: 1.5116359

Provided by Chembridge

• 极化表面积: 130.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 3
• Log P: -1.78
• LOG S: -1.45