N3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(5-methylpyridin-2-yl)propane-1,3-diamine

• ChemBase编号: 463687
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H20N6S/c1-10-5-6-12(18-9-10)16-7-4-8-17-15-19-14-13(22-15)11(2)20-21(14)3/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: GVFJNQQDWLTAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(5-methylpyridin-2-yl)propane-1,3-diamine
• IUPAC传统名: N3-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(5-methylpyridin-2-yl)propane-1,3-diamine
• 别名: (1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl){3-[(5-methylpyridin-2-yl)amino]propyl}amine

理论计算性质

JChem

• Acid pKa: 15.101588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8455936
• LogD (pH = 7.4): 1.9183892
• Log P: 2.0654082
• 摩尔折射率: 102.8388 cm^3
• 极化性: 33.554653 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.91
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6