N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 570205
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN(c1sc2c(n1)n(nc2C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H22N4O2S/c1-12-15-16(20(2)19-12)18-17(24-15)21(9-10-22-3)11-13-5-7-14(23-4)8-6-13/h5-8H,9-11H2,1-4H3
• InChIKey: HVKRFKABXWLFCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9957469
• LogD (pH = 7.4): 2.9958339
• Log P: 2.995835
• 摩尔折射率: 106.8469 cm^3
• 极化性: 36.60093 Å^3

Provided by Chembridge

• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.16