N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 742949
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nc(sc1)Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-22-17(24)13(9-20-18(22)25)8-15(23)19-10-14-11-26-16(21-14)7-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)(H,20,25)
• InChIKey: OGJVVQCSOCESJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.558956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7267328
• LogD (pH = 7.4): 0.72683555
• Log P: 0.7271382
• 摩尔折射率: 96.6698 cm^3
• 极化性: 36.90536 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: 1.46
• LOG S: -3.15
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6