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

• ChemBase编号: 667770
• 分子式: C13H14N8O4
• 平均质量: 346.30146
• 单一同位素质量: 346.11380097
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCOc1nonc1C
• InChI: InChI=1S/C13H14N8O4/c1-8-13(20-25-19-8)24-3-2-15-11(22)9-4-16-10(18-12(9)23)5-21-7-14-6-17-21/h4,6-7H,2-3,5H2,1H3,(H,15,22)(H,16,18,23)
• InChIKey: SOZROKKJYSQQMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7782755
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.0079498915
• LogD (pH = 7.4): 0.007986321
• Log P: 0.008165469
• 摩尔折射率: 97.0204 cm^3
• 极化性: 30.434713 Å^3
• 极化表面积: 153.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.07
• 极化表面积: 153.97 Å^2
• 可自由旋转的化学键: 7