1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one

• ChemBase编号: 851161
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C15H19N3O3S2/c1-9-5-10-13(16-8-17-14(10)23-9)22-7-12(20)18-4-3-15(2,21)11(19)6-18/h5,8,11,19,21H,3-4,6-7H2,1-2H3/t11-,15-/m0/s1
• InChIKey: WUFIZKRCAVXSKU-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethanone
• 别名: (3S*,4S*)-4-methyl-1-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87714994
• LogD (pH = 7.4): 0.8771578
• Log P: 0.8771583
• 摩尔折射率: 91.4511 cm^3
• 极化性: 35.395046 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.0
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3