2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 636732
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-3-16-22-13(2)15(19(26)23-16)11-17(25)21-12-14-5-4-6-20-18(14)24-7-9-27-10-8-24/h4-6H,3,7-12H2,1-2H3,(H,21,25)(H,22,23,26)
• InChIKey: ARLXAMDVEGRZIF-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-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.188248
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3448126
• LogD (pH = 7.4): 0.29273587
• Log P: 0.32093707
• 摩尔折射率: 103.4104 cm^3
• 极化性: 38.520245 Å^3
• 极化表面积: 95.92 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: -0.31
• LOG S: -2.95
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6