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

• ChemBase编号: 715369
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(c1nc2c(s1)c(nn2C)C)Cc1nccn1C
• InChI: InChI=1S/C13H18N6OS/c1-9-11-12(18(3)16-9)15-13(21-11)19(6-7-20)8-10-14-4-5-17(10)2/h4-5,20H,6-8H2,1-3H3
• InChIKey: HCFLQWCJXQWTMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13975249
• LogD (pH = 7.4): 0.6710665
• Log P: 0.6887523
• 摩尔折射率: 92.811 cm^3
• 极化性: 30.7882 Å^3
• 极化表面积: 72.0 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: 0.6
• LOG S: -1.95
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5