3-(1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 761762
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C17H19N5O2/c1-10-6-7-14-18-12(3)16(22(14)9-10)17(23)21-8-4-5-13(21)15-11(2)19-24-20-15/h6-7,9,13H,4-5,8H2,1-3H3
• InChIKey: VRHNACHISOOBDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6469976
• LogD (pH = 7.4): 0.7645084
• Log P: 0.76624876
• 摩尔折射率: 90.6572 cm^3
• 极化性: 32.811504 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.14
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 2