2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 522996
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H18N4O2S2/c1-11-7-12(2)21(17(23)18-11)9-15(22)20(3)8-13-10-25-16(19-13)14-5-4-6-24-14/h4-7,10H,8-9H2,1-3H3
• InChIKey: WFHWQFZJKYQIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.198915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4204402
• LogD (pH = 7.4): 1.4204661
• Log P: 1.4204663
• 摩尔折射率: 109.2616 cm^3
• 极化性: 37.689255 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: 1.43
• LOG S: -3.15
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5