4-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2-amine

• ChemBase编号: 513252
• 分子式: C16H16N8S
• 平均质量: 352.41684
• 单一同位素质量: 352.12186355
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(sc1)N)c1ccncc1
• Canonical SMILES: Nc1scc(n1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H16N8S/c1-24-15-12(8-20-24)14(19-7-4-11-9-25-16(17)21-11)22-13(23-15)10-2-5-18-6-3-10/h2-3,5-6,8-9H,4,7H2,1H3,(H2,17,21)(H,19,22,23)
• InChIKey: XFUNECAIQCNQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.930706
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6202979
• LogD (pH = 7.4): 1.7050263
• Log P: 1.7062203
• 摩尔折射率: 119.8394 cm^3
• 极化性: 36.579754 Å^3
• 极化表面积: 107.43 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.46
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5