4-[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 674459
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(NC(=O)CC1c1c(nc3c(c1)ccc(c3)C)N1CCOCC1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cc2ccc(cc2nc1N1CCOCC1)C
• InChI: InChI=1S/C20H21N5O2/c1-12-2-3-13-9-15(14-10-18(26)23-19-16(14)11-21-24-19)20(22-17(13)8-12)25-4-6-27-7-5-25/h2-3,8-9,11,14H,4-7,10H2,1H3,(H2,21,23,24,26)
• InChIKey: SNNDUQBXKVIHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4632132
• LogD (pH = 7.4): 2.977907
• Log P: 2.9911604
• 摩尔折射率: 105.6095 cm^3
• 极化性: 39.556675 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 2