N-[2-(benzyloxy)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 586833
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCCOCc1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-13-15(21-10-5-8-19-17(21)20-13)16(22)18-9-11-23-12-14-6-3-2-4-7-14/h2-8,10H,9,11-12H2,1H3,(H,18,22)
• InChIKey: DXHLHVPQWMBGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.777536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6104017
• LogD (pH = 7.4): 0.6104792
• Log P: 0.6104802
• 摩尔折射率: 88.8898 cm^3
• 极化性: 32.8268 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.23
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6