4-(8-methoxy-2H-chromen-3-yl)-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 693793
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2C1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)C1CC(=O)Nc2c1c(nn2C)c1ccccn1
• InChI: InChI=1S/C22H20N4O3/c1-26-22-19(20(25-26)16-7-3-4-9-23-16)15(11-18(27)24-22)14-10-13-6-5-8-17(28-2)21(13)29-12-14/h3-10,15H,11-12H2,1-2H3,(H,24,27)
• InChIKey: SJYIMBLEAFUFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2H-chromen-3-yl)-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(8-methoxy-2H-chromen-3-yl)-1-methyl-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(8-methoxy-2H-chromen-3-yl)-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: 13.16481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4315717
• LogD (pH = 7.4): 2.431586
• Log P: 2.431587
• 摩尔折射率: 120.2619 cm^3
• 极化性: 42.36623 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.06
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3