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

• ChemBase编号: 462913
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: n1c(c(C(=O)NCCOc2nonc2C)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C14H19N5O4/c1-8-12(19-23-18-8)22-6-5-15-10(20)9-7-16-13(14(2,3)4)17-11(9)21/h7H,5-6H2,1-4H3,(H,15,20)(H,16,17,21)
• InChIKey: JGGBLABYVPBIRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.886873
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.512641
• LogD (pH = 7.4): 2.512507
• Log P: 2.5126445
• 摩尔折射率: 83.1464 cm^3
• 极化性: 30.281822 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.42
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 6