N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 331342
• 分子式: C16H16N8S
• 平均质量: 352.41684
• 单一同位素质量: 352.12186355
• SMILES: c12c(nc(nc1N(Cc1c(nns1)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)Cc1snnc1C
• InChI: InChI=1S/C16H16N8S/c1-10-13(25-22-21-10)9-23(2)15-12-8-18-24(3)16(12)20-14(19-15)11-4-6-17-7-5-11/h4-8H,9H2,1-3H3
• InChIKey: VRHLCONJAMVTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1834295
• LogD (pH = 7.4): 2.205098
• Log P: 2.205381
• 摩尔折射率: 119.1885 cm^3
• 极化性: 36.44503 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.12
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4