1-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 777373
• 分子式: C16H17N9
• 平均质量: 335.36648
• 单一同位素质量: 335.16069159
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc([nH]n1)C)C)c1ncccc1
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1nc(nc2c1cnn2C)c1ccccn1
• InChI: InChI=1S/C16H17N9/c1-9(13-20-10(2)23-24-13)19-14-11-8-18-25(3)16(11)22-15(21-14)12-6-4-5-7-17-12/h4-9H,1-3H3,(H,19,21,22)(H,20,23,24)
• InChIKey: KXAYJKTTYYRYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.027333
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1238947
• LogD (pH = 7.4): 2.1145184
• Log P: 2.1243594
• 摩尔折射率: 117.2149 cm^3
• 极化性: 35.44703 Å^3
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.49
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 4