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

• ChemBase编号: 733856
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(C(=O)c2cn3c(nc(c3)C)cc2)CCC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCC[C@H]1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H18N6O2/c1-13-11-25-12-15(4-5-17(25)22-13)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: IIPVSEXXVMKKSG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2S)-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(2S)-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-methyl-6-{[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]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): 1.1138009
• LogD (pH = 7.4): 1.7544595
• Log P: 1.7750841
• 摩尔折射率: 114.4959 cm^3
• 极化性: 38.629593 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: 0.89
• LOG S: -2.69
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3