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

• ChemBase编号: 736337
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N4O3S2/c1-10-6-20(16(23)18-14(10)22)8-13(21)19(2)7-11-9-25-15(17-11)12-4-3-5-24-12/h3-6,9H,7-8H2,1-2H3,(H,18,22,23)
• InChIKey: YWNOISFWPWMNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1489449
• LogD (pH = 7.4): 1.1479105
• Log P: 1.1489844
• 摩尔折射率: 104.2136 cm^3
• 极化性: 36.38865 Å^3
• 极化表面积: 82.61 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: 1.24
• LOG S: -3.0
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5