3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-(4-methylphenyl)propan-1-ol

• ChemBase编号: 313410
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C16H20N4OS/c1-10-4-6-12(7-5-10)13(8-9-21)17-16-18-15-14(22-16)11(2)19-20(15)3/h4-7,13,21H,8-9H2,1-3H3,(H,17,18)
• InChIKey: FHHTWHPBGSPNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-(4-methylphenyl)propan-1-ol
• IUPAC传统名: 3-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-(4-methylphenyl)propan-1-ol
• 别名: 3-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-3-(4-methylphenyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.568233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.507771
• LogD (pH = 7.4): 2.5082557
• Log P: 2.5082624
• 摩尔折射率: 100.9745 cm^3
• 极化性: 33.923885 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.03
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5