N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 403737
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(scc1CN(C(=O)Cn1c(=O)nccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cn1cccnc1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c1-20(15(22)11-21-9-5-8-18-17(21)23)10-14-12-24-16(19-14)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
• InChIKey: IQROLRRJAMSJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyrimidin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1(2H)-pyrimidinyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.208559
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1850625
• LogD (pH = 7.4): 1.1851691
• Log P: 1.1851705
• 摩尔折射率: 102.0761 cm^3
• 极化性: 35.29582 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5