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

• ChemBase编号: 339973
• 分子式: C16H13N7O2
• 平均质量: 335.32012
• 单一同位素质量: 335.11307269
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)nccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H13N7O2/c1-22(15(24)12-9-23-7-3-6-18-16(23)19-12)10-13-20-14(21-25-13)11-4-2-5-17-8-11/h2-9H,10H2,1H3
• InChIKey: WQWPQDAUDHCSOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5141362
• LogD (pH = 7.4): 0.51985073
• Log P: 0.51992416
• 摩尔折射率: 101.0993 cm^3
• 极化性: 33.077267 Å^3
• 极化表面积: 102.31 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: 0.17
• LOG S: -3.1
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4