4-{[cyclopropyl({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl})amino]methyl}-2-methoxyphenol

• ChemBase编号: 638065
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12nc(sc1c(nn2C)C)N(C1CC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN(c1sc2c(n1)n(nc2C)C)C1CC1
• InChI: InChI=1S/C17H20N4O2S/c1-10-15-16(20(2)19-10)18-17(24-15)21(12-5-6-12)9-11-4-7-13(22)14(8-11)23-3/h4,7-8,12,22H,5-6,9H2,1-3H3
• InChIKey: UIOXBNFALURPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[cyclopropyl({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl})amino]methyl}-2-methoxyphenol
• IUPAC传统名: 4-{[cyclopropyl({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl})amino]methyl}-2-methoxyphenol
• 别名: 4-{[cyclopropyl(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.928456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2047067
• LogD (pH = 7.4): 3.2035327
• Log P: 3.2048097
• 摩尔折射率: 104.9955 cm^3
• 极化性: 35.794273 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.62
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5