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

• ChemBase编号: 610115
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(c(nn1C(C)C)C)C(c1cnc(nc1)SCCCC)CC(=O)N2
• Canonical SMILES: CCCCSc1ncc(cn1)C1CC(=O)Nc2c1c(C)nn2C(C)C
• InChI: InChI=1S/C18H25N5OS/c1-5-6-7-25-18-19-9-13(10-20-18)14-8-15(24)21-17-16(14)12(4)22-23(17)11(2)3/h9-11,14H,5-8H2,1-4H3,(H,21,24)
• InChIKey: VJBGCRRQXHLTHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9624908
• LogD (pH = 7.4): 2.9629536
• Log P: 2.96296
• 摩尔折射率: 114.0371 cm^3
• 极化性: 38.584976 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6