4-{5-[(2S)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 564050
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1[C@H](c2nc(no2)c2ccncc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC[C@H]1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H18N6O2/c1-13-4-5-17-22-15(12-25(17)11-13)20(27)26-10-2-3-16(26)19-23-18(24-28-19)14-6-8-21-9-7-14/h4-9,11-12,16H,2-3,10H2,1H3/t16-/m0/s1
• InChIKey: NAUMMCNPKBTACQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2S)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(2S)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 6-methyl-2-({(2S)-2-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.451779
• LogD (pH = 7.4): 2.4611557
• Log P: 2.4612763
• 摩尔折射率: 114.5736 cm^3
• 极化性: 38.633446 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3