N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 727195
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCc1nc(no1)c1ccncc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H20N6O2/c25-16(21-15-12-20-14-4-1-2-11-24(14)15)5-3-6-17-22-18(23-26-17)13-7-9-19-10-8-13/h7-10,12H,1-6,11H2,(H,21,25)
• InChIKey: VGDVUKCYUXIGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.833202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97641134
• LogD (pH = 7.4): 1.6614563
• Log P: 1.6927737
• 摩尔折射率: 107.1824 cm^3
• 极化性: 36.30211 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.14
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6