4-[2-(butylsulfanyl)pyrimidin-5-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 497476
• 分子式: C15H18N4OS2
• 平均质量: 334.45962
• 单一同位素质量: 334.09220322
• SMILES: c12c(C(c3cnc(nc3)SCCCC)CC(=O)N1)c(ns2)C
• Canonical SMILES: CCCCSc1ncc(cn1)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C15H18N4OS2/c1-3-4-5-21-15-16-7-10(8-17-15)11-6-12(20)18-14-13(11)9(2)19-22-14/h7-8,11H,3-6H2,1-2H3,(H,18,20)
• InChIKey: PVVYTHOLAXBIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(butylsulfanyl)pyrimidin-5-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[2-(butylsulfanyl)pyrimidin-5-yl]-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-[2-(butylthio)pyrimidin-5-yl]-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.226127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8074741
• LogD (pH = 7.4): 2.807413
• Log P: 2.8080354
• 摩尔折射率: 91.8139 cm^3
• 极化性: 34.147865 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.88
• LOG S: -4.1
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5