N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 615850
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N6O3/c1-3-11(12-8-21-6-4-5-17-15(21)19-12)18-13(23)9-22-7-10(2)14(24)20-16(22)25/h4-8,11H,3,9H2,1-2H3,(H,18,23)(H,20,24,25)
• InChIKey: CJUNJJLOCSBCMR-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-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.000811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6110893
• LogD (pH = 7.4): -0.6111546
• Log P: -0.61006695
• 摩尔折射率: 89.8665 cm^3
• 极化性: 33.567047 Å^3
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.48
• 极化表面积: 114.15 Å^2
• 可自由旋转的化学键: 5