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

• ChemBase编号: 709985
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c1(nnc(o1)C)C(NC(=O)c1c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C21H25N5O4/c1-12(20-26-25-13(2)30-20)23-18(27)16-10-22-17(24-19(16)28)11-29-15-8-6-14(7-9-15)21(3,4)5/h6-10,12H,11H2,1-5H3,(H,23,27)(H,22,24,28)
• InChIKey: BUSLQMYHRJZLIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.553969
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1853893
• LogD (pH = 7.4): 3.185098
• Log P: 3.185393
• 摩尔折射率: 112.044 cm^3
• 极化性: 41.59362 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.56
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 7