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

• ChemBase编号: 528513
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@@H](NC(=O)C)CCSC)C2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(24)20-16(9-11-26-2)19(25)23-10-8-15-17(12-23)22-18(21-15)14-6-4-3-5-7-14/h3-7,16H,8-12H2,1-2H3,(H,20,24)(H,21,22)/t16-/m0/s1
• InChIKey: AODRPRCOCJLTLQ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.698201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73969597
• LogD (pH = 7.4): 0.97138035
• Log P: 0.9754066
• 摩尔折射率: 114.0897 cm^3
• 极化性: 40.565727 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6