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

• ChemBase编号: 532825
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(c(C(=O)NCc2nc(cs2)c2ccccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-19(2,3)18-21-9-13(17(25)23-18)16(24)20-10-15-22-14(11-26-15)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,20,24)(H,21,23,25)
• InChIKey: ZTOWHWDSSNBULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.873249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8609
• LogD (pH = 7.4): 4.8607802
• Log P: 4.8609223
• 摩尔折射率: 101.2308 cm^3
• 极化性: 39.42938 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.82
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5