1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one

• ChemBase编号: 534614
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C15H15N5OS2/c1-9-4-10-14(18-8-19-15(10)23-9)22-6-13(21)20-3-2-11-12(5-20)17-7-16-11/h4,7-8H,2-3,5-6H2,1H3,(H,16,17)
• InChIKey: SPGFJDWAYLMHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethanone
• 别名: 6-methyl-4-{[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]thio}thieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.444831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8561692
• LogD (pH = 7.4): 1.3708086
• Log P: 1.3874799
• 摩尔折射率: 92.3342 cm^3
• 极化性: 35.006233 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3