N-[(2S)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 461872
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2c([nH]cn2)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCc2c(C1)nc[nH]2)NC(=O)C
• InChI: InChI=1S/C13H20N4O2S/c1-9(18)16-11(4-6-20-2)13(19)17-5-3-10-12(7-17)15-8-14-10/h8,11H,3-7H2,1-2H3,(H,14,15)(H,16,18)/t11-/m0/s1
• InChIKey: HPGUFINKCZFASX-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-3-(methylthio)-1-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.231266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5806607
• LogD (pH = 7.4): -1.0660368
• Log P: -1.0493636
• 摩尔折射率: 78.9881 cm^3
• 极化性: 30.342907 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.48
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5