N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 548872
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)cn2c(ncc2)cc1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc3n(c1)ccn3)cccc2
• InChI: InChI=1S/C17H15N3O2/c21-14-9-11-3-1-2-4-13(11)16(14)19-17(22)12-5-6-15-18-7-8-20(15)10-12/h1-8,10,14,16,21H,9H2,(H,19,22)/t14-,16+/m0/s1
• InChIKey: WZULLJPAHXXBGM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0325775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39715475
• LogD (pH = 7.4): 1.0029279
• Log P: 1.0276595
• 摩尔折射率: 83.4664 cm^3
• 极化性: 31.125778 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.26
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2