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

• ChemBase编号: 626995
• 分子式: C12H16N6S2
• 平均质量: 308.42564
• 单一同位素质量: 308.08778654
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H16N6S2/c1-7-9-10(18(3)16-7)15-11(20-9)13-5-8-6-14-12(19-4)17(8)2/h6H,5H2,1-4H3,(H,13,15)
• InChIKey: VKKORYGBHBGVOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5664425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8075916
• LogD (pH = 7.4): 1.901522
• Log P: 1.9028904
• 摩尔折射率: 95.0666 cm^3
• 极化性: 31.368973 Å^3
• 极化表面积: 60.56 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.99
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4