1,6-dimethyl-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 668673
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12c(c(nc(n1)C)NCCc1nc(sc1)C(C)C)cnn2C
• Canonical SMILES: Cc1nc(NCCc2csc(n2)C(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H20N6S/c1-9(2)15-20-11(8-22-15)5-6-16-13-12-7-17-21(4)14(12)19-10(3)18-13/h7-9H,5-6H2,1-4H3,(H,16,18,19)
• InChIKey: ILARUDJHDHVDMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.214771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5811799
• LogD (pH = 7.4): 2.583152
• Log P: 2.583177
• 摩尔折射率: 100.678 cm^3
• 极化性: 33.276714 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.35
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5