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

• ChemBase编号: 728105
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)N(C)C)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C20H21N5O/c1-24(2)14-9-7-13(8-10-14)15-12-17(26)22-20-18(15)19(23-25(20)3)16-6-4-5-11-21-16/h4-11,15H,12H2,1-3H3,(H,22,26)
• InChIKey: RKZCDJOXUMPDHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.669489
• LogD (pH = 7.4): 2.762564
• Log P: 2.7638905
• 摩尔折射率: 113.6501 cm^3
• 极化性: 39.374294 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3