1-(1-methyl-1H-imidazol-2-yl)-2-({thieno[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 716929
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: c1(n(ccn1)C)C(CNc1c2c(ncn1)scc2)O
• Canonical SMILES: OC(c1nccn1C)CNc1ncnc2c1ccs2
• InChI: InChI=1S/C12H13N5OS/c1-17-4-3-13-11(17)9(18)6-14-10-8-2-5-19-12(8)16-7-15-10/h2-5,7,9,18H,6H2,1H3,(H,14,15,16)
• InChIKey: HTLMMILLBQTJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazol-2-yl)-2-({thieno[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 1-(1-methylimidazol-2-yl)-2-{thieno[2,3-d]pyrimidin-4-ylamino}ethanol
• 别名: 1-(1-methyl-1H-imidazol-2-yl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol

理论计算性质

JChem

• Acid pKa: 13.195757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41928574
• LogD (pH = 7.4): 0.77735394
• Log P: 0.78515786
• 摩尔折射率: 74.351 cm^3
• 极化性: 27.695297 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.52
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4