2-ethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 849042
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: c1(nonc1C)OCCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C12H15N5O3/c1-3-10-14-6-9(7-15-10)11(18)13-4-5-19-12-8(2)16-20-17-12/h6-7H,3-5H2,1-2H3,(H,13,18)
• InChIKey: LCKYWTXEBXPVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1710615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3891316
• LogD (pH = 7.4): 0.38914344
• Log P: 0.38914427
• 摩尔折射率: 71.7765 cm^3
• 极化性: 25.968485 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.69
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6