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

• ChemBase编号: 614177
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H21N5O2/c1-4-15-20-12(3)14(18(25)22-15)7-17(24)19-8-13-10-23-9-11(2)5-6-16(23)21-13/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,24)(H,20,22,25)
• InChIKey: HZSLMOSCVRFRQP-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-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.188335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30243778
• LogD (pH = 7.4): 0.4023235
• Log P: 0.43580544
• 摩尔折射率: 96.1481 cm^3
• 极化性: 35.650673 Å^3
• 极化表面积: 87.86 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.58
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5