2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide

• ChemBase编号: 630536
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)Cc1c(=O)[nH]c(nc1C)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C14H16N6O2S/c1-7-11(13(22)17-8(2)16-7)4-12(21)15-5-10-6-20-14(18-10)23-9(3)19-20/h6H,4-5H2,1-3H3,(H,15,21)(H,16,17,22)
• InChIKey: MBOBYHPQJLGQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6337001
• LogD (pH = 7.4): -0.6377731
• Log P: -0.6319393
• 摩尔折射率: 106.5934 cm^3
• 极化性: 31.729801 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.37
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4