2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide

• ChemBase编号: 324069
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)Cc1c(C)nc([nH]c1=O)CC
• InChI: InChI=1S/C18H22N6O2/c1-4-13(14-10-24-8-6-7-19-18(24)22-14)21-16(25)9-12-11(3)20-15(5-2)23-17(12)26/h6-8,10,13H,4-5,9H2,1-3H3,(H,21,25)(H,20,23,26)
• InChIKey: MXOJKGHZWHAPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.187837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.060316466
• LogD (pH = 7.4): 0.05518823
• Log P: 0.061416175
• 摩尔折射率: 98.978 cm^3
• 极化性: 36.70611 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: 0.53
• LOG S: -2.24
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6