3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 738424
• 分子式: C13H16FN3O2
• 平均质量: 265.2834432
• 单一同位素质量: 265.12265499
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C13H16FN3O2/c1-8(2)9(7-18)15-13(19)11-12(14)17-6-4-3-5-10(17)16-11/h3-6,8-9,18H,7H2,1-2H3,(H,15,19)/t9-/m1/s1
• InChIKey: DMPGKATZHJTTJI-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.677709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86507666
• LogD (pH = 7.4): 0.8651292
• Log P: 0.86515045
• 摩尔折射率: 69.4171 cm^3
• 极化性: 25.697924 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.01
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4