2-{4-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 503285
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(c2nc(on2)CN2CCN(c3ncccn3)CC2)nc2n(c1)cccc2
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C18H18N8O/c1-2-7-26-12-14(21-15(26)4-1)17-22-16(27-23-17)13-24-8-10-25(11-9-24)18-19-5-3-6-20-18/h1-7,12H,8-11,13H2
• InChIKey: BTUFLXIAHFWENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 2-(5-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4442215
• LogD (pH = 7.4): 2.0635056
• Log P: 2.0797822
• 摩尔折射率: 112.6202 cm^3
• 极化性: 37.655575 Å^3
• 极化表面积: 88.48 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: 7
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.44
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4