2-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 334237
• 分子式: C12H11N5O2
• 平均质量: 257.24804
• 单一同位素质量: 257.09127462
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCc1nocc1
• InChI: InChI=1S/C12H11N5O2/c1-8-10(17-5-2-4-13-12(17)15-8)11(18)14-7-9-3-6-19-16-9/h2-6H,7H2,1H3,(H,14,18)
• InChIKey: DPFKJAPZKQSQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.513468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89660513
• LogD (pH = 7.4): -0.896528
• Log P: -0.89652705
• 摩尔折射率: 68.7661 cm^3
• 极化性: 24.522352 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.28
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3