4-ethyl-1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 489293
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n12c(nc(cc1=O)Cn1c(=O)n(c(n1)C1CNCCC1)CC)sc(c2)C
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cc(=O)n2c(n1)sc(c2)C)C1CCCNC1
• InChI: InChI=1S/C17H22N6O2S/c1-3-21-15(12-5-4-6-18-8-12)20-23(17(21)25)10-13-7-14(24)22-9-11(2)26-16(22)19-13/h7,9,12,18H,3-6,8,10H2,1-2H3
• InChIKey: GUDIXIKZFAKDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl]-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7920984
• LogD (pH = 7.4): -0.54092914
• Log P: 1.3435183
• 摩尔折射率: 102.6277 cm^3
• 极化性: 38.31201 Å^3
• 极化表面积: 80.61 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: 1
• Log P: -1.52
• LOG S: -1.94
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 4