1,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 444810
• 分子式: C13H17N7S
• 平均质量: 303.38598
• 单一同位素质量: 303.12661458
• SMILES: c12c(c(nc(n1)C)NCc1n(c(nc1)SC)C)cnn2C
• Canonical SMILES: CSc1ncc(n1C)CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C13H17N7S/c1-8-17-11(10-7-16-20(3)12(10)18-8)14-5-9-6-15-13(21-4)19(9)2/h6-7H,5H2,1-4H3,(H,14,17,18)
• InChIKey: IQPZEWLHPSVBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.876637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2628613
• LogD (pH = 7.4): 1.5516552
• Log P: 1.5561682
• 摩尔折射率: 97.6115 cm^3
• 极化性: 31.779587 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.19
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4