2,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-4-carboxamide

• ChemBase编号: 682240
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: c1(nonc1C)OCCNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C12H15N5O3/c1-7-6-10(15-9(3)14-7)11(18)13-4-5-19-12-8(2)16-20-17-12/h6H,4-5H2,1-3H3,(H,13,18)
• InChIKey: LMWXEEYBULQECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.083873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32790023
• LogD (pH = 7.4): 0.32801378
• Log P: 0.3280153
• 摩尔折射率: 71.3691 cm^3
• 极化性: 25.900145 Å^3
• 极化表面积: 103.03 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: 2.04
• LOG S: -2.97
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5