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

• ChemBase编号: 426723
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)nccc2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H16N6O2/c1-9(2)12-17-11(18-22-12)8-19(3)13(21)10-7-20-6-4-5-15-14(20)16-10/h4-7,9H,8H2,1-3H3
• InChIKey: NWGWTFIKGYXQCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0959711
• LogD (pH = 7.4): 1.095983
• Log P: 1.0959831
• 摩尔折射率: 81.6709 cm^3
• 极化性: 29.173674 Å^3
• 极化表面积: 89.42 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: -0.39
• LOG S: -2.37
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4