N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-2-oxoacetamide

• ChemBase编号: 469171
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(C(=O)C(=O)Nc2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N1CCCC(C1)c1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H19N5O4/c1-9-6-13(20-25-9)19-15(23)16(24)21-5-3-4-11(8-21)12-7-14(22)18-10(2)17-12/h6-7,11H,3-5,8H2,1-2H3,(H,17,18,22)(H,19,20,23)
• InChIKey: XFFIPJYOQNMGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-2-oxoacetamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]-2-oxoacetamide
• 别名: N-(5-methylisoxazol-3-yl)-2-[3-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.242249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35557583
• LogD (pH = 7.4): -0.36103618
• Log P: -0.35550097
• 摩尔折射率: 91.8391 cm^3
• 极化性: 32.969513 Å^3
• 极化表面积: 116.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.14
• LOG S: -2.05
• 极化表面积: 121.19 Å^2
• 可自由旋转的化学键: 3