N-[(4,6-dimethylpyridin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 524465
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H17N5S/c1-8-5-9(2)15-6-11(8)7-16-14-17-13-12(20-14)10(3)18-19(13)4/h5-6H,7H2,1-4H3,(H,16,17)
• InChIKey: QIPBNVXGLBFVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.001855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1972691
• LogD (pH = 7.4): 1.9584026
• Log P: 1.9923352
• 摩尔折射率: 92.5812 cm^3
• 极化性: 30.488434 Å^3
• 极化表面积: 55.63 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: 2.37
• LOG S: -2.02
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3