2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-(2-methanesulfonylethyl)pyrimidine-5-carboxamide

• ChemBase编号: 845322
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: c1(c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)NCCS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O5S/c1-19(2,3)13-5-7-14(8-6-13)27-12-16-21-11-15(18(24)22-16)17(23)20-9-10-28(4,25)26/h5-8,11H,9-10,12H2,1-4H3,(H,20,23)(H,21,22,24)
• InChIKey: NGXHMSCHVHDKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-(2-methanesulfonylethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-(2-methanesulfonylethyl)pyrimidine-5-carboxamide
• 别名: 2-[(4-tert-butylphenoxy)methyl]-4-hydroxy-N-[2-(methylsulfonyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.57204
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.413981
• LogD (pH = 7.4): 2.4137013
• Log P: 2.4139848
• 摩尔折射率: 106.3116 cm^3
• 极化性: 41.14705 Å^3
• 极化表面积: 118.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.75
• 极化表面积: 118.48 Å^2
• 可自由旋转的化学键: 8