N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 334412
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1ccc2n(c1)cc(n2)C)CO
• InChI: InChI=1S/C14H19N3O2S/c1-10-7-17-8-11(3-4-13(17)15-10)14(19)16-12(9-18)5-6-20-2/h3-4,7-8,12,18H,5-6,9H2,1-2H3,(H,16,19)/t12-/m0/s1
• InChIKey: XNKZWQYEZILWCW-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31247628
• LogD (pH = 7.4): 0.32215822
• Log P: 0.34313735
• 摩尔折射率: 82.3028 cm^3
• 极化性: 30.78824 Å^3
• 极化表面积: 66.63 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: 1.21
• LOG S: -2.37
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6