3-propyl-4-[2-(propylsulfanyl)pyrimidin-5-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 548295
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12c(C(c3cnc(nc3)SCCC)CC(=O)N1)c([nH]n2)CCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)Nc2c1c(CCC)[nH]n2
• InChI: InChI=1S/C16H21N5OS/c1-3-5-12-14-11(7-13(22)19-15(14)21-20-12)10-8-17-16(18-9-10)23-6-4-2/h8-9,11H,3-7H2,1-2H3,(H2,19,20,21,22)
• InChIKey: YLCPCFNXQPHSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-4-[2-(propylsulfanyl)pyrimidin-5-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-propyl-4-[2-(propylsulfanyl)pyrimidin-5-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-propyl-4-[2-(propylthio)pyrimidin-5-yl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.51192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1617002
• LogD (pH = 7.4): 3.1617482
• Log P: 3.161781
• 摩尔折射率: 95.7961 cm^3
• 极化性: 34.98904 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.07
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6