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

• ChemBase编号: 527363
• 分子式: C15H17N7S
• 平均质量: 327.40738
• 单一同位素质量: 327.12661458
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNc1c2c(nc(n1)C)n(nc2)C
• Canonical SMILES: Cc1nc(NCc2nc3n(c2)c(c(s3)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H17N7S/c1-8-9(2)23-15-20-11(7-22(8)15)5-16-13-12-6-17-21(4)14(12)19-10(3)18-13/h6-7H,5H2,1-4H3,(H,16,18,19)
• InChIKey: XSLVAZWNOLKHDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.659668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1064866
• LogD (pH = 7.4): 2.1512043
• Log P: 2.151806
• 摩尔折射率: 114.7885 cm^3
• 极化性: 33.476383 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.26
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 3