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

• ChemBase编号: 518041
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CNc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C14H20N6S/c1-6-20-10(4)11(8(2)18-20)7-15-14-16-13-12(21-14)9(3)17-19(13)5/h6-7H2,1-5H3,(H,15,16)
• InChIKey: ACXJITYBMPGNBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.67836
• LogD (pH = 7.4): 1.6807845
• Log P: 1.6808156
• 摩尔折射率: 108.4986 cm^3
• 极化性: 31.807825 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.42
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4