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

• ChemBase编号: 775756
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H18N6O3/c1-10-12(17(25)20-11(2)19-10)8-15(24)23(3)9-14-21-16(22-26-14)13-6-4-5-7-18-13/h4-7H,8-9H2,1-3H3,(H,19,20,25)
• InChIKey: KETSJJNSHAUDEG-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-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34203103
• LogD (pH = 7.4): 0.33611766
• Log P: 0.34211454
• 摩尔折射率: 104.8458 cm^3
• 极化性: 35.47696 Å^3
• 极化表面积: 113.58 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: 7
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 5