N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 764740
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c12nc(cn1cccn2)C(NC(=O)CSc1[nH]c(=O)cc(n1)C)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H18N6O2S/c1-3-11(12-8-22-6-4-5-17-15(22)20-12)19-14(24)9-25-16-18-10(2)7-13(23)21-16/h4-8,11H,3,9H2,1-2H3,(H,19,24)(H,18,21,23)
• InChIKey: UMSPTWWMQMSBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.703108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38032258
• LogD (pH = 7.4): 0.3629272
• Log P: 0.381573
• 摩尔折射率: 97.8791 cm^3
• 极化性: 36.13337 Å^3
• 极化表面积: 100.75 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.39
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6