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

• ChemBase编号: 576588
• 分子式: C17H14N8S
• 平均质量: 362.41166
• 单一同位素质量: 362.10621349
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2n(c1)ccs2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cn2c(n1)scc2)c1ccncc1
• InChI: InChI=1S/C17H14N8S/c1-24-16-13(9-20-24)15(22-14(23-16)11-2-4-18-5-3-11)19-8-12-10-25-6-7-26-17(25)21-12/h2-7,9-10H,8H2,1H3,(H,19,22,23)
• InChIKey: NKRLBADZYYWXOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.432823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9195061
• LogD (pH = 7.4): 1.9312981
• Log P: 1.93145
• 摩尔折射率: 133.2123 cm^3
• 极化性: 37.552475 Å^3
• 极化表面积: 85.82 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: 1
• Log P: 1.52
• LOG S: -4.25
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 4