N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-ethyl-3-methyl-1H-pyrazol-4-amine

• ChemBase编号: 618804
• 分子式: C12H16N6S
• 平均质量: 276.36064
• 单一同位素质量: 276.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)Nc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C12H16N6S/c1-5-18-6-9(7(2)16-18)13-12-14-11-10(19-12)8(3)15-17(11)4/h6H,5H2,1-4H3,(H,13,14)
• InChIKey: GAPFIBMASCDNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-ethyl-3-methyl-1H-pyrazol-4-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-ethyl-3-methylpyrazol-4-amine
• 别名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 9.845368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7234141
• LogD (pH = 7.4): 1.722406
• Log P: 1.7239288
• 摩尔折射率: 97.0287 cm^3
• 极化性: 28.217813 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.18
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3