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

• ChemBase编号: 561409
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(CCc1ncon1)C
• Canonical SMILES: O=C(N(CCc1nocn1)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C13H17N5O3/c1-8-10(13(20)16-9(2)15-8)6-12(19)18(3)5-4-11-14-7-21-17-11/h7H,4-6H2,1-3H3,(H,15,16,20)
• InChIKey: PYWOKOQDYAGDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70173675
• LogD (pH = 7.4): -0.7076538
• Log P: -0.701657
• 摩尔折射率: 76.8467 cm^3
• 极化性: 27.988045 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -1.81
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5