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

• ChemBase编号: 747767
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(=O)n3c(nc2)scc3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C17H20N6O3S/c1-3-22-13(19-20(2)17(22)26)11-4-6-21(7-5-11)14(24)12-10-18-16-23(15(12)25)8-9-27-16/h8-11H,3-7H2,1-2H3
• InChIKey: OIDHISVMPBZGEE-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• Log P: -3.33
• LOG S: -0.5
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 100.951 cm^3
• 极化性: 38.054813 Å^3
• 极化表面积: 88.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6556243
• LogD (pH = 7.4): 0.6556244
• Log P: 0.6556244