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

• ChemBase编号: 749402
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c12c(c(nc(n1)CCC)NCCc1nc(n[nH]1)c1cnccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2[nH]nc(n2)c2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N9/c1-3-5-14-22-17(13-11-21-27(2)18(13)24-14)20-9-7-15-23-16(26-25-15)12-6-4-8-19-10-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,20,22,24)(H,23,25,26)
• InChIKey: RCEYIZPDVQPKCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497401
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4655912
• LogD (pH = 7.4): 2.4692907
• Log P: 2.47274
• 摩尔折射率: 127.0203 cm^3
• 极化性: 39.042103 Å^3
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.49
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 7