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

• ChemBase编号: 470141
• 分子式: C16H17N9
• 平均质量: 335.36648
• 单一同位素质量: 335.16069159
• SMILES: c12nc(nc(c1cnn2C)NC(Cn1ncnc1)C)c1ccncc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1ccncc1)Cn1cncn1
• InChI: InChI=1S/C16H17N9/c1-11(8-25-10-18-9-20-25)21-15-13-7-19-24(2)16(13)23-14(22-15)12-3-5-17-6-4-12/h3-7,9-11H,8H2,1-2H3,(H,21,22,23)
• InChIKey: ZADBIBIIJDZTMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.460642
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9289309
• LogD (pH = 7.4): 0.9312432
• Log P: 0.9312727
• 摩尔折射率: 128.2528 cm^3
• 极化性: 35.43853 Å^3
• 极化表面积: 99.23 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: -0.8
• LOG S: -2.33
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5