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

• ChemBase编号: 424647
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H18N6S/c1-4-10-14-5-7-19(10)8-6-15-13-16-12-11(20-13)9(2)17-18(12)3/h5,7H,4,6,8H2,1-3H3,(H,15,16)
• InChIKey: YVHIGESXFPMTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.45638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5777588
• LogD (pH = 7.4): 1.3763388
• Log P: 1.5712705
• 摩尔折射率: 91.5009 cm^3
• 极化性: 30.061018 Å^3
• 极化表面积: 60.56 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.74
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5