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

• ChemBase编号: 471682
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H24N4O3S/c1-13-24-15(12-29-13)9-23-19(26)17-10-22-18(25-20(17)27)11-28-16-7-5-14(6-8-16)21(2,3)4/h5-8,10,12H,9,11H2,1-4H3,(H,23,26)(H,22,25,27)
• InChIKey: WIJQFFLDFBSWJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.561027
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.3183303
• LogD (pH = 7.4): 4.3190336
• Log P: 4.319337
• 摩尔折射率: 111.9837 cm^3
• 极化性: 42.385376 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.36
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7