2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 319570
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-4-15-20-12(2)14(19(26)21-15)10-17(25)24(3)11-16-22-18(23-27-16)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,20,21,26)
• InChIKey: DGZINHZGLWKHSB-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-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8376497
• LogD (pH = 7.4): 1.8313262
• Log P: 1.8377385
• 摩尔折射率: 112.0016 cm^3
• 极化性: 38.16694 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6