N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 576154
• 分子式: C14H16N8OS
• 平均质量: 344.39484
• 单一同位素质量: 344.11677817
• SMILES: c12nc(cn1ncs2)C(Nc1c2c(nc(n1)COC)n(nc2)C)C
• Canonical SMILES: COCc1nc(NC(c2cn3c(n2)scn3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H16N8OS/c1-8(10-5-22-14(18-10)24-7-16-22)17-12-9-4-15-21(2)13(9)20-11(19-12)6-23-3/h4-5,7-8H,6H2,1-3H3,(H,17,19,20)
• InChIKey: KWDFOMJIRAXZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.720011
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4701513
• LogD (pH = 7.4): 1.4706242
• Log P: 1.4706302
• 摩尔折射率: 123.6265 cm^3
• 极化性: 33.597103 Å^3
• 极化表面积: 95.05 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.46
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 5