N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 654650
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H16N4O3S/c22-14-6-7-21(17(24)20-14)10-15(23)18-9-13-11-25-16(19-13)8-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,18,23)(H,20,22,24)
• InChIKey: FCFIGXJMBUJMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.746703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68481815
• LogD (pH = 7.4): 0.68331116
• Log P: 0.68524414
• 摩尔折射率: 92.1309 cm^3
• 极化性: 35.074722 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.39
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6