4-ethyl-3-(1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 358776
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C16H18N6O3S/c1-2-21-12(18-19-15(21)25)10-4-3-5-20(9-10)13(23)11-8-17-16-22(14(11)24)6-7-26-16/h6-8,10H,2-5,9H2,1H3,(H,19,25)
• InChIKey: FZNQYRQATKXYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 6-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.133055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5878463
• LogD (pH = 7.4): 0.5871139
• Log P: 0.5878558
• 摩尔折射率: 95.9003 cm^3
• 极化性: 36.227432 Å^3
• 极化表面积: 97.68 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -3.05
• LOG S: -0.64
• 极化表面积: 105.36 Å^2