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

• ChemBase编号: 667287
• 分子式: C17H16N8S
• 平均质量: 364.42754
• 单一同位素质量: 364.12186355
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2n(c1)CCS2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cn2c(n1)SCC2)c1cccnc1
• InChI: InChI=1S/C17H16N8S/c1-24-16-13(9-20-24)15(22-14(23-16)11-3-2-4-18-7-11)19-8-12-10-25-5-6-26-17(25)21-12/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,22,23)
• InChIKey: FVPJHPROMFYPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.400778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9642968
• LogD (pH = 7.4): 2.0143611
• Log P: 2.015029
• 摩尔折射率: 124.0758 cm^3
• 极化性: 38.659298 Å^3
• 极化表面积: 86.34 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: -0.28
• LOG S: -2.93
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4