4-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 528818
• 分子式: C15H21N9S
• 平均质量: 359.45254
• 单一同位素质量: 359.16406272
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(nc3c2cn[nH]3)N)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C15H21N9S/c1-23-11(20-22-15(23)25-2)7-9-3-5-24(6-4-9)13-10-8-17-21-12(10)18-14(16)19-13/h8-9H,3-7H2,1-2H3,(H3,16,17,18,19,21)
• InChIKey: DKWXUPYPBOASFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6771493
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.38614753
• LogD (pH = 7.4): 0.7520874
• Log P: 1.3312107
• 摩尔折射率: 103.1904 cm^3
• 极化性: 36.94221 Å^3
• 极化表面积: 114.43 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4