2-benzyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 776274
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CNC(=O)c2csc(n2)Cc2ccccc2)nc(n1)C
• InChI: InChI=1S/C17H16N4O2S/c1-11-19-13(8-15(22)20-11)9-18-17(23)14-10-24-16(21-14)7-12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: GZVCCYMQZURNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.957529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.785259
• LogD (pH = 7.4): 2.7852557
• Log P: 2.7852674
• 摩尔折射率: 91.7056 cm^3
• 极化性: 34.356552 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: 0.48
• LOG S: -2.09
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5