N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 418540
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1nc([nH]c(=O)c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc(CNC(=O)c2cn3c(n2)nccc3)cc(=O)[nH]1
• InChI: InChI=1S/C19H16N6O2/c1-12-4-2-5-13(8-12)17-22-14(9-16(26)24-17)10-21-18(27)15-11-25-7-3-6-20-19(25)23-15/h2-9,11H,10H2,1H3,(H,21,27)(H,22,24,26)
• InChIKey: WLGWXIIMPAKTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[2-(3-methylphenyl)-6-oxo-1H-pyrimidin-4-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.062302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7995927
• LogD (pH = 7.4): 0.7914398
• Log P: 0.79971325
• 摩尔折射率: 102.5556 cm^3
• 极化性: 36.794235 Å^3
• 极化表面积: 100.75 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.8
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4