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

• ChemBase编号: 431802
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12c(NC(=O)CC2c2nc(ncc2)C(C)C)[nH]nc1c1sccc1
• Canonical SMILES: O=C1CC(c2ccnc(n2)C(C)C)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C17H17N5OS/c1-9(2)16-18-6-5-11(19-16)10-8-13(23)20-17-14(10)15(21-22-17)12-4-3-7-24-12/h3-7,9-10H,8H2,1-2H3,(H2,20,21,22,23)
• InChIKey: RAWATLPIMZUYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.830976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9175155
• LogD (pH = 7.4): 2.9024878
• Log P: 2.917845
• 摩尔折射率: 93.5165 cm^3
• 极化性: 35.997623 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.99
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3