2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 729300
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H22N4O2S/c1-5-14-18-10(2)12(16(22)19-14)8-15(21)20(4)7-6-13-11(3)17-9-23-13/h9H,5-8H2,1-4H3,(H,18,19,22)
• InChIKey: QBEPREYKFUOEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4891348
• LogD (pH = 7.4): 0.48332915
• Log P: 0.4895482
• 摩尔折射率: 91.0968 cm^3
• 极化性: 34.177753 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.35
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6