N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 480349
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N4O3S2/c1-9-11(14(22)19-16(23)17-9)6-13(21)20(2)7-10-8-25-15(18-10)12-4-3-5-24-12/h3-5,8H,6-7H2,1-2H3,(H2,17,19,22,23)
• InChIKey: IQUPAECNXQDKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.937775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77368295
• LogD (pH = 7.4): 0.77248156
• Log P: 0.7737247
• 摩尔折射率: 105.3178 cm^3
• 极化性: 36.38865 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.91
• LOG S: -3.58
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 5