1-(furan-2-ylmethyl)-4-[2-(propylsulfanyl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 549108
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12c(C(c3cnc(nc3)SCCC)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)Nc2c1cnn2Cc1ccco1
• InChI: InChI=1S/C18H19N5O2S/c1-2-6-26-18-19-8-12(9-20-18)14-7-16(24)22-17-15(14)10-21-23(17)11-13-4-3-5-25-13/h3-5,8-10,14H,2,6-7,11H2,1H3,(H,22,24)
• InChIKey: ZXYYIJPPSDCXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[2-(propylsulfanyl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-furylmethyl)-4-[2-(propylthio)pyrimidin-5-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.215003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3982673
• LogD (pH = 7.4): 2.3983562
• Log P: 2.3983579
• 摩尔折射率: 112.6807 cm^3
• 极化性: 37.78416 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6