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

• ChemBase编号: 786050
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CCNc2sc3c(n2)n(nc3C)C)cc(c1)OC
• InChI: InChI=1S/C16H20N4O2S/c1-10-14-15(20(2)19-10)18-16(23-14)17-6-5-11-7-12(21-3)9-13(8-11)22-4/h7-9H,5-6H2,1-4H3,(H,17,18)
• InChIKey: HANVJPGMFLRUJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5379956
• LogD (pH = 7.4): 2.538528
• Log P: 2.5385349
• 摩尔折射率: 102.7868 cm^3
• 极化性: 34.674988 Å^3
• 极化表面积: 61.2 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.25
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6