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

• ChemBase编号: 563211
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2nc3n(c2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N6O/c1-14-7-8-18-22-15(13-26(18)11-14)12-25-10-4-6-17(25)20-23-19(24-27-20)16-5-2-3-9-21-16/h2-3,5,7-9,11,13,17H,4,6,10,12H2,1H3
• InChIKey: QWVAYCKZZYDYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 6-methyl-2-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)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): 2.03254
• LogD (pH = 7.4): 3.2339826
• Log P: 3.3035214
• 摩尔折射率: 113.7223 cm^3
• 极化性: 39.145027 Å^3
• 极化表面积: 72.35 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.54
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4