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

• ChemBase编号: 547026
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c12c(c(nn1Cc1ccccc1)C)C(c1cnc(nc1)SCC)CC(=O)N2
• Canonical SMILES: CCSc1ncc(cn1)C1CC(=O)Nc2c1c(C)nn2Cc1ccccc1
• InChI: InChI=1S/C20H21N5OS/c1-3-27-20-21-10-15(11-22-20)16-9-17(26)23-19-18(16)13(2)24-25(19)12-14-7-5-4-6-8-14/h4-8,10-11,16H,3,9,12H2,1-2H3,(H,23,26)
• InChIKey: CDJZDTQUDNPCOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.218408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9465067
• LogD (pH = 7.4): 2.9469528
• Log P: 2.946959
• 摩尔折射率: 120.3573 cm^3
• 极化性: 40.80592 Å^3
• 极化表面积: 72.7 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: 2.69
• LOG S: -4.26
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5