N2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 643859
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NCCNc1ncccc1C
• Canonical SMILES: Cc1cccnc1NCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H18N6S/c1-9-5-4-6-15-12(9)16-7-8-17-14-18-13-11(21-14)10(2)19-20(13)3/h4-6H,7-8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: QGEKCUJCGUSANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: (1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl){2-[(3-methylpyridin-2-yl)amino]ethyl}amine

理论计算性质

JChem

• Acid pKa: 14.587173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75206536
• LogD (pH = 7.4): 1.8349698
• Log P: 2.0054486
• 摩尔折射率: 97.9734 cm^3
• 极化性: 31.717901 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.48
• LOG S: -3.52
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5