N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 500726
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1nc(sc1)c1sccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4O2S2/c1-10-8-11(2)20(16(22)18-10)6-5-17-14(21)12-9-24-15(19-12)13-4-3-7-23-13/h3-4,7-9H,5-6H2,1-2H3,(H,17,21)
• InChIKey: JWGLDAWJYMIZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.690037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7580159
• LogD (pH = 7.4): 1.758016
• Log P: 1.7580161
• 摩尔折射率: 105.1631 cm^3
• 极化性: 35.66525 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5