6-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 472359
• 分子式: C17H21N5OS2
• 平均质量: 375.51154
• 单一同位素质量: 375.11875232
• SMILES: c1(c2c(=O)n3c(nc2)scc3)n(nc(n1)CCSC)C1CCCCC1
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc2n(c1=O)ccs2)C1CCCCC1
• InChI: InChI=1S/C17H21N5OS2/c1-24-9-7-14-19-15(22(20-14)12-5-3-2-4-6-12)13-11-18-17-21(16(13)23)8-10-25-17/h8,10-12H,2-7,9H2,1H3
• InChIKey: PTSXRVPVWDWFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-{2-cyclohexyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{1-cyclohexyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.518594
• LogD (pH = 7.4): 4.5185943
• Log P: 4.5185943
• 摩尔折射率: 114.5419 cm^3
• 极化性: 39.225323 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.17
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 5