4-hydroxy-2-phenyl-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 419698
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(c(C(=O)NCCc2nc(sc2)C(C)C)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H20N4O2S/c1-12(2)19-22-14(11-26-19)8-9-20-17(24)15-10-21-16(23-18(15)25)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,20,24)(H,21,23,25)
• InChIKey: ILVRZDCZXIQGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-phenyl-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4605894
• LogD (pH = 7.4): 4.4616027
• Log P: 4.461788
• 摩尔折射率: 112.0432 cm^3
• 极化性: 38.761734 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6